4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid
C116H151N21O25S — CID 172540832
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid
SMILESCC(=O)Nc1ccc(-c2ccc(C[C@@H]3NC(=O)[C@H](Cc4cccc(C)c4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4ccc(C(=O)O)cc4)NC(=O)[C@H](CN4CCOCC4)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCN)C(N)=O)NC(=O)[C@H](CCCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc4ccc(C(=O)O)cc4)NC(=O)[C@H](Cc4ccc(-c5ccccc5)cc4)NC3=O)cc2)cc1
InChIInChI=1S/C116H151N21O25S/c1-65(2)53-86-104(147)124-85(46-48-118)103(146)127-90(55-70-18-11-9-12-19-70)110(153)135-99(66(3)4)113(156)125-84(23-16-24-96(119)139)102(145)134-95(112(155)123-83(45-47-117)100(120)143)63-163-64-97(140)122-94(62-137-49-51-162-52-50-137)111(154)131-88(58-73-29-37-80(38-30-73)115(158)159)106(149)132-92(61-98(141)142)109(152)130-91(60-75-20-15-17-67(5)54-75)107(150)128-87(56-72-27-35-78(36-28-72)79-41-43-82(44-42-79)121-69(7)138)105(148)129-89(57-71-25-33-77(34-26-71)76-21-13-10-14-22-76)108(151)133-93(114(157)136(8)68(6)101(144)126-86)59-74-31-39-81(40-32-74)116(160)161/h10,13-15,17,20-22,25-44,54,65-66,68,70,83-95,99H,9,11-12,16,18-19,23-24,45-53,55-64,117-118H2,1-8H3,(H2,119,139)(H2,120,143)(H,121,138)(H,122,140)(H,123,155)(H,124,147)(H,125,156)(H,126,144)(H,127,146)(H,128,150)(H,129,148)(H,130,152)(H,131,154)(H,132,149)(H,133,151)(H,134,145)(H,135,153)(H,141,142)(H,158,159)(H,160,161)/t68-,83-,84-,85-,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,99-/m0/s1
InChIKeyWGZFVIIILGSRPK-WYFGLYESSA-N
MW2271.67 g/mol
LogP1.90
Rot. Bonds35
About 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid
4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid (PubChem CID 172540832) has the molecular formula C116H151N21O25S and a molecular weight of 2271.67 g/mol. Its IUPAC name is 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid |
|---|---|
| PubChem CID | 172540832 |
| Molecular Formula | C116H151N21O25S |
| Molecular Weight | 2271.67 g/mol |
| Exact Mass | 2270.09 |
| IUPAC Name | 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid |
| SMILES | CC(=O)Nc1ccc(-c2ccc(C[C@@H]3NC(=O)[C@H](Cc4cccc(C)c4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4ccc(C(=O)O)cc4)NC(=O)[C@H](CN4CCOCC4)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCN)C(N)=O)NC(=O)[C@H](CCCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc4ccc(C(=O)O)cc4)NC(=O)[C@H](Cc4ccc(-c5ccccc5)cc4)NC3=O)cc2)cc1 |
| InChI | InChI=1S/C116H151N21O25S/c1-65(2)53-86-104(147)124-85(46-48-118)103(146)127-90(55-70-18-11-9-12-19-70)110(153)135-99(66(3)4)113(156)125-84(23-16-24-96(119)139)102(145)134-95(112(155)123-83(45-47-117)100(120)143)63-163-64-97(140)122-94(62-137-49-51-162-52-50-137)111(154)131-88(58-73-29-37-80(38-30-73)115(158)159)106(149)132-92(61-98(141)142)109(152)130-91(60-75-20-15-17-67(5)54-75)107(150)128-87(56-72-27-35-78(36-28-72)79-41-43-82(44-42-79)121-69(7)138)105(148)129-89(57-71-25-33-77(34-26-71)76-21-13-10-14-22-76)108(151)133-93(114(157)136(8)68(6)101(144)126-86)59-74-31-39-81(40-32-74)116(160)161/h10,13-15,17,20-22,25-44,54,65-66,68,70,83-95,99H,9,11-12,16,18-19,23-24,45-53,55-64,117-118H2,1-8H3,(H2,119,139)(H2,120,143)(H,121,138)(H,122,140)(H,123,155)(H,124,147)(H,125,156)(H,126,144)(H,127,146)(H,128,150)(H,129,148)(H,130,152)(H,131,154)(H,132,149)(H,133,151)(H,134,145)(H,135,153)(H,141,142)(H,158,159)(H,160,161)/t68-,83-,84-,85-,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,99-/m0/s1 |
| InChIKey | WGZFVIIILGSRPK-WYFGLYESSA-N |
| XLogP | 1.90 |
| TPSA | 719.40 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 163 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2271.67 |
| LogP ≤ 5 | 1.90 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid (CID 172540832) is 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid is CC(=O)Nc1ccc(-c2ccc(C[C@@H]3NC(=O)[C@H](Cc4cccc(C)c4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4ccc(C(=O)O)cc4)NC(=O)[C@H](CN4CCOCC4)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCN)C(N)=O)NC(=O)[C@H](CCCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc4ccc(C(=O)O)cc4)NC(=O)[C@H](Cc4ccc(-c5ccccc5)cc4)NC3=O)cc2)cc1.
What is the InChIKey of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid?
The InChIKey is WGZFVIIILGSRPK-WYFGLYESSA-N. The full InChI is InChI=1S/C116H151N21O25S/c1-65(2)53-86-104(147)124-85(46-48-118)103(146)127-90(55-70-18-11-9-12-19-70)110(153)135-99(66(3)4)113(156)125-84(23-16-24-96(119)139)102(145)134-95(112(155)123-83(45-47-117)100(120)143)63-163-64-97(140)122-94(62-137-49-51-162-52-50-137)111(154)131-88(58-73-29-37-80(38-30-73)115(158)159)106(149)132-92(61-98(141)142)109(152)130-91(60-75-20-15-17-67(5)54-75)107(150)128-87(56-72-27-35-78(36-28-72)79-41-43-82(44-42-79)121-69(7)138)105(148)129-89(57-71-25-33-77(34-26-71)76-21-13-10-14-22-76)108(151)133-93(114(157)136(8)68(6)101(144)126-86)59-74-31-39-81(40-32-74)116(160)161/h10,13-15,17,20-22,25-44,54,65-66,68,70,83-95,99H,9,11-12,16,18-19,23-24,45-53,55-64,117-118H2,1-8H3,(H2,119,139)(H2,120,143)(H,121,138)(H,122,140)(H,123,155)(H,124,147)(H,125,156)(H,126,144)(H,127,146)(H,128,150)(H,129,148)(H,130,152)(H,131,154)(H,132,149)(H,133,151)(H,134,145)(H,135,153)(H,141,142)(H,158,159)(H,160,161)/t68-,83-,84-,85-,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,99-/m0/s1.
What are the key properties of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid?
4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid has a molecular weight of 2271.67 g/mol, XLogP of 1.90, 35 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-17-[[4-(4-acetamidophenyl)phenyl]methyl]-32-(2-aminoethyl)-41-(4-amino-4-oxobutyl)-11-(carboxymethyl)-23-[(4-carboxyphenyl)methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-38-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-8-yl]methyl]benzoic acid is sourced from PubChem (CID 172540832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 172540832 — identifiers, structure, computed properties (public domain)
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