UC0178

Malaria37-#86 Diketopiperazine
Name: 6-(2-aminoethyl)-1-(3,4-dihydroxybenzyl)-3-[2-(methylsulfinyl)ethyl]piperazine-2,5-dione
SMILES: CS(=O)CCC2NC(=O)C(CCN)N(Cc1cc(O)c(O)cc1)C2=O
Aldehyde is the same as UC0026
Amine is the same as UC0014
Amino Acid is UC0179

UC0177

Name: 2-[(tert-butoxycarbonyl)amino]-6-(methylamino)hexanoic acid
SMILES: CC(C)(C)OC(=O)NC(CCCCNC)C(O)=O
Molecular Formula: C12H24N2O4
Molecular Weight: 260.330 g/mol
Used as R1 amino acid in UC0176.

UC0176

Malaria37-#85 Diketopiperazine
SMILES: O=C(C)CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CCCCNC)C2=O
Aldehyde is the same as UC0008
Amine is the same as UC0028
Amino Acid is the same as UC0177

UC0175

Malaria37-#84 Diketopiperazine
SMILES: Ic1ccc(cc1)CC3NC(=O)C(CCCCN)N(Cc2cc(O)c(O)cc2)C3=O
Aldehyde is the same as UC0037
Amine is the same as UC0014
Amino Acid is the same as UC0029

UC0174

Malaria37-#83 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3C(=O)NC(CC2CCCCC2)C(=O)N3CCCC(O)=O
Aldehyde is the same as UC0008
Amine is the same as UC0041
Amine Acid is the same as UC0047

UC0173

Malaria37-#82 Diketopiperazine
Name: 6-(2-aminoethyl)-3-(aminomethyl)-1-(3,4-dihydroxybenzyl)piperazine-2,5-dione
SMILES: Oc1ccc(cc1O)CN2C(CCN)C(=O)NC(CN)C2=O
Aldehyde is UC0026
Amine is the same as UC0014
Amino Acid is UC0114

UC0172

EXP019 -- Mock Ugi product
Name: 6-(1,3-benzodioxol-5-yl)-1-[(5-methyl-2-furyl)methyl]piperazine-2,5-dione
SMILE: Cc1ccc(o1)CN4C(=O)CNC(=O)C4c2ccc3OCOc3c2
Aldehyde is the same as UC0142
Amine is the same as UC0009
Amino Acid is the same as UC0045

UC0171

Name: Diketopiperazine #172
SMILES: Oc1ccc(cc1O)CC2N(C(=O)CNC2=O)c3ccc(C)o3
Amino acid UC0045
Amine UC0058
Aldehyde UC0008

UC0170

Exp018 Diketopiperazine
Smiles :O=C1CNC(C(C3=CC(O)=C(O)C=C3)N1CC2=CC=C(C)O2)=O
Aldehyde UC0169
Amine UC0009
Amino acid UC0045

UC0169

Name: 3,4-dihydroxybenzaldehyde

SMILES: Oc1ccc(C=O)cc1O

Sigma Aldrich

HMR 2006-8-4

HMR (in CD3OD, 300MHz, Varian inova) 01/20/2007

UC0168

Malaria37-#81 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3N(Cc2ccco2)C(=O)C(CCCCCC)NC3=O
Aldehyde is the same as UC0008
Amine is the same as UC0092
Amino Acid is the same as UC0099

UC0167

Malaria37-#80 Diketopiperazine
SMILES: NCC(O)CCC2C(=O)NC(C(=O)N2Cc1cc(O)c(O)cc1)C(C)(C)C
Aldehyde is the same as UC0078
Amine is the same as UC0014
Amino Acid is the same as UC0075

UC0166

Name: 1-(1,3-thiazol-2-yl)methanamine
SMILES: NCc1nccs1
Molecular Forumula: C4H6N2S
Molecular Weight: 114.169 g/mol
Used as R2 amine in UC01065

UC0165

Malaria37-#79 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC4N(Cc2nccs2)C(=O)C(CC3CCCCC3)NC4=O
Aldehyde is the same as UC0008
Amine is the same as UC0166
Amino Acid is the same as UC0047

UC0164

Malaria37-#78 Diketopiperazine
Name: 2,3-dibromo-4-[2-(3,4-dihydroxybenzyl)-5-ethyl-3,6-dioxopiperazin-1-yl]butanoic acid SMILES: Oc1ccc(cc1O)CC2C(=O)NC(CC)C(=O)N2CC(Br)C(Br)C(O)=O
Aldehyde is the same as UC0008
Amine is the same as UC0101
Amino Acid is the sasme as UC0034

UC0163

Malaria37-#77 Diketopiperazine
SMILES: OC(CN2C(CCC(N)=O)C(=O)NC(CC1CCCCC1)C2=O)C(O)CO
Aldehyde is the same as UC0022
Amine is the same as UC0079
Amine Acid is the same as UC0047

UC0162

Name: 2-[(tert-butoxycarbonyl)amino]-4-hydroxybutanoic acid
SMILES: CC(C)(C)OC(=O)NC(CCO)C(O)=O
CAS: 41088-86-2
Molecular Formula: C9H17NO5
Molecular Weight: 219.235 g/mol
Sigma-Aldrich
Used as R1 amino acid in UC0161

UC0161

Malaria37-#76 Diketopiperazine
Name: 6-(3,4-dihydroxybenzyl)-3-(2-hydroxyethyl)-1-(2-oxopropyl)piperazine-2,5-dione
SMILES: O=C(C)CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CCO)C2=O
Aldehyde is the same as UC0008
Amine is the same as UC0028
Amino Acid is UC0162

UC0160

Name: [(tert-butoxycarbonyl)amino](cyclopenta-1,3-dien-1-yl)acetic acid
SMILES: OC(=O)C(NC(=O)OC(C)(C)C)C=1C\C=C/C=1
Molecular Formula: C12H17NO4
Molecular Weight: 239.268 g/mol
Used as R1 amino acid in UC0159

UC0159

Malaria37-#75 Diketopiperazine
SMILES: Oc3ccc(CCCN1C(CCCCN)C(=O)NC(C1=O)C=2C\C=C/C=2)cc3OC
Aldehyde is the same as UC0037
Amine is the same as UC0053
Amino Acid is UC0160

UC0158

Malaria37-#74 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3N(Cc2ccc(C)o2)C(=O)C(CCC)NC3=O
Aldehyde is the same as UC0008
Amine is the same as UC0009
Amino Acid is the same as UC0039

UC0157

Malaria37-#73 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC4N(Cc2ccco2)C(=O)C(CC3CCCCC3)NC4=O
Aldehyde is the same as UC0008
Amine is the same as UC0092
Amino Acid is the same as UC0047

UC0156

Malaria37-#72 Diketopiperazine
Name: 2,3-dichloro-4-[2-(3,4-dihydroxybenzyl)-5-ethyl-3,6-dioxopiperazin-1-yl]butanoic acid
SMILES: ClC(CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CC)C2=O)C(Cl)C(O)=O
Aldehyde is the same as UC0008
Amine is the same as UC0153
Amino Acid is the same as UC0034

UC0155

Name: tert-butyl (3-oxopropanoyl)carbamate
SMILES: CC(C)(C)OC(=O)NC(=O)CC=O
Molecular Formula: C8H13NO4
Molecular Weight: 187.193 g/mol
Used as R3 aldehyde in UC0154

UC0154

Malaria37-#71 Diketopiperazine
Name: 2-[1-(3,4-dihydroxybenzyl)-3,6-dioxopiperazin-2-yl]acetamide
SMILES: NC(=O)CC2C(=O)NCC(=O)N2Cc1cc(O)c(O)cc1
Aldehyde is the same as UC00155
Amine is the same as UC0014
Amino Acid is the same as UC0045

UC0153

Name: 4-amino-2,3-dichlorobutanoic acid
SMILES: NCC(Cl)C(Cl)C(O)=O
Molecular Forumula: C11H21Cl2NO2
Molecular Weight: 270.196 g/mol
Used as R2 amine in UC0152

UC0152

Malaria37-#70 Diketopiperazine
Name: 2,3-dichloro-4-[2-(3,4-dihydroxybenzyl)-3,6-dioxo-5-propylpiperazin-1-yl]butanoic acid
SMILES: ClC(CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CCC)C2=O)C(Cl)C(O)=O
Aldehyde is the same as UC0008
Amine is UC0153
Amino Acid is the same as UC0039

UC0151

Malaria37-#69 Diketopiperazine
SMILES: O=C(C)CN3C(Cc1ccc(O)c(O)c1)C(=O)NC(CC2CCCCC2)C3=O
Aldehyde is the same as UC0008
Amine is the same as UC0028
Amino Acid is the same as UC0047

UC0150

Malaria37-#68 Diketopiperazine
Name: {2-(3,4-dihydroxybenzyl)-5-[2-(methylthio)ethyl]-3,6-dioxopiperazin-1-yl}acetic acid
SMILES: O=C(O)CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CCSC)C2=O
Aldehyde is the same as UC0008
Amine is the same as UC0048
Amino Acid is the same as UC0002

UC0149

Malaria37-#67 Diketopiperazine
SMILES: O=C(C)CN1C(C(=O)NC(CCCCCC)C1=O)C(O)c2ccc(O)c(O)c2
Aldehyde is the same as UC0020
Amine is the same as UC0028
Amino Acid is the same as UC0099

UC0148

Malaria37-#66 Diketopiperazine
SMILES: OCC(O)C(O)CCN2C(CCC(N)=O)C(=O)NC(CC1CCCCC1)C2=O
Aldehyde is UC0103
Amine is the same as UC0018
Amino Acid is the same a UC0047

UC0147

Malaria37-#65 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3C(Cc2ccco2)C(=O)C(CCCC)NC3=O
Aldehyde is the same as UC0008
Amine is the same as UC0092
Amino Acid is the same as UC0109

UC0146

Malaria37-#64 Diketopiperazine
Name: 3-(chloromethyl)-6-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-1-(2-oxopropyl)piperazine-2,5-dione
SMILES: O=C(C)CN1C(C(=O)NC(CCl)C1=O)C(O)c2ccc(O)c(O)c2
Aldehyde is the same as UC0020
Amine is the same as UC0028
Amino Acid is the same as UC0104

UC0145

Malaria37-#63 Diketopiperazine
Name: 6-(3,4-dihydroxybenzyl)-1-(2-oxopropyl)-3-propylpiperazine-2,5-dione
SMILES: O=C(C)CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CCC)C2=O
Aldehyde is the same as UC0008
Amine is the same as UC0028
Amino Acid is the same as UC0039

UC0144

Malaria37-#62 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3C(=O)NC(CCSCC)C(=O)N3Cc2ncccc2
Aldehyde is the same as UC0008
Amine is the same as UC0120
Amino Acid is the same as UC0083

UC0143

Malaria37-#61 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3N(Cc2ccc(CC)o2)C(=O)C(CC)NC3=O
Aldehyde is the same as UC0008
Amine is the same as UC0058
Amino Acid is the same as UC0034

UC0142

Name: 1,3-benzodioxole-5-carbaldehyde
SMILES: O=Cc1ccc2OCOc2c1
CAS: 120-57-0
Molecular Formula: C8H6O3
Molecular Weight: 150.13 g/mol
Sigma-Aldrich
Used as R3 aldehyde in UC0138
HNMR 500MHz
CMR (300MHz Varian Inova)

UC0141

Malaria37-#60 Diketopiperazine
SMILES: OC(=O)CCC2C(=O)NC(CC(C)C)C(=O)N2Cc1cc(OC)c(O)cc1
Aldehyde is the same as UC0044
Amine is the same as UC0043
Amino Acid is the same as UC0031

UC0140

Name: 2-[(tert-butoxycarbonyl)amino]pent-4-enoic acid
SMILES: CC(C)(C)OC(=O)NC(CC=C)C(O)=O
Molecular Formula: C10H17NO4
Molecular Weight: 215.246 g/mol
Used as R1 amino acid in UC0139

UC0139

Malaria37-#59 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3N(Cc2ccc(CC)o2)C(=O)C(CC=C)NC3=O
Aldehyde is the same as UC0008
Amine is the same as UC0058
Amino Acid is UC0140

UC0138

EXP017 -- Mock Ugi product
Name: 6-(1,3-benzodioxol-5-yl)-1-[(5-methyl-2-furyl)methyl]-3-[2-(methylthio)ethyl]piperazine-2,5-dione
SMILES: Cc1ccc(o1)CN4C(=O)C(CCSC)NC(=O)C4c2ccc3OCOc3c2
Aldehyde is UC0142
Amine is the same as UC0009
Amino Acid is the same as UC0002

UC0137

Name: 3-aminopropane-1,2-diol
SMILES: NCC(O)CO
CAS: 61278-21-5
Molecular Formula: H2NCH2CH(OH)CH2OH
Molecular Weight: 91.11 g/mol
Sigma-Aldrich
Used as R2 amine in UC0135

UC0136

Name: (3-hydroxyphenyl)acetaldehyde
SMILES: Oc1cc(CC=O)ccc1
Molecular Formula: C8H8O2
Molecular Weight: 136.148 g/mol
Used as R3 aldehyde in UC0135

UC0135

Malaria37-#58 Diketopiperazine
Name: (6R)-1-(2,3-dihydroxypropyl)-6-(3-hydroxybenzyl)-3-isopropylpiperazine-2,5-dione
SMILES: OC(CN2C(Cc1cccc(O)c1)C(=O)NC(C2=O)C(C)C)CO
Aldehyde is UC0136
Amine is UC0137
Amino Acid is the same as UC0134

UC0134

Name: 2-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid
SMILES: CC(C)(C)OC(=O)NC(C(O)=O)C(C)C
CAS: 54895-12-4
Molecular Formula: (CH3)3OCONHCH(COOH)CH(CH3)2
Molecular Weight: 217.26 g/mol
Sigma-Aldrich
Used as R1 amino acid in UC0133

UC0133

Malaria37-#57 Diketopiperazine
SMILES: NCC(O)CCC2C(=O)NC(C(=O)N2Cc1cc(O)c(O)cc1)C(C)C
Aldehyde is the same as UC0078
Amine is the same as UC0014
Amino Acid is UC0134

UC0132

Malaria37-#56 Diketopiperazine
SMILES: NCC(O)CCC2C(=O)NCC(=O)N2CCCc1ccc(O)c(OC)c1
Aldehyde is the same as UC0078
Amine is the same as UC0053
Amino Acid is the same as UC0045

UC0131

Malaria37-#55 Diketopiperazine
SMILES: OCC(O)C(O)CCN1C(CCCN)C(=O)NC(C1=O)C(C)c2ccccc2
Aldehyde is the same as UC0035
Amine is the same as UC0095
Amino Acid is the same as UC0125

UC0130

Malaria37-#54 Diketopiperazine
Name: 6-(3-aminopropyl)-1-(4-hydroxy-3-methoxybenzyl)piperazine-2,5-dione
SMILES: Oc1ccc(cc1OC)CN2C(CCCN)C(=O)NCC2=O
Aldehyde is the same as UC0035
Amine is the same as UC0043
Amino Acid is the same as UC0045

UC0129

Malaria37-#53 Diketopiperazine
Name: 3-(chloromethyl)-6-(3,4-dihydroxybenzyl)-1-[(5-ethyl-2-furyl)methyl]piperazine-2,5-dione
SMILLES: Oc1ccc(cc1O)CC3N(Cc2ccc(CC)o2)C(=O)C(CCl)NC3=O
Aldehyde is the same as UC0008
Amine is the same as UC0058
Amino Acid is the same as UC0104