4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid

C102H142N22O24S — CID 172540766

About 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid

4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid (PubChem CID 172540766) has the molecular formula C102H142N22O24S and a molecular weight of 2092.45 g/mol. Its IUPAC name is 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid
• PubChem CID: 172540766
• Molecular Formula: C102H142N22O24S
• Molecular Weight: 2092.45 g/mol
• Exact Mass: 2091.03
• IUPAC Name: 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid
• SMILES: Cc1cccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(CCC(=O)O)cc3)NC(=O)[C@H](CNC(N)=O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCN)C(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC2=O)c1
• InChI: InChI=1S/C102H142N22O24S/c1-55(2)44-72-90(135)112-70(40-43-105)89(134)116-76(46-60-17-10-8-11-18-60)96(141)123-85(56(3)4)99(144)113-69(22-15-41-103)88(133)122-80(98(143)111-68(39-42-104)86(107)131)53-149-54-82(126)110-79(52-109-102(108)148)97(142)120-75(47-61-25-23-59(24-26-61)31-38-83(127)128)93(138)121-78(51-84(129)130)95(140)119-77(50-64-19-14-16-57(5)45-64)94(139)118-74(49-63-29-34-67(35-30-63)101(146)147)92(137)117-73(48-62-27-32-66(33-28-62)65-20-12-9-13-21-65)91(136)114-71(36-37-81(106)125)100(145)124(7)58(6)87(132)115-72/h9,12-14,16,19-21,23-30,32-35,45,55-56,58,60,68-80,85H,8,10-11,15,17-18,22,31,36-44,46-54,103-105H2,1-7H3,(H2,106,125)(H2,107,131)(H,110,126)(H,111,143)(H,112,135)(H,113,144)(H,114,136)(H,115,132)(H,116,134)(H,117,137)(H,118,139)(H,119,140)(H,120,142)(H,121,138)(H,122,133)(H,123,141)(H,127,128)(H,129,130)(H,146,147)(H3,108,109,148)/t58-,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80-,85-/m0/s1
• InChIKey: VQRNUBWQBFWHIR-HTKRCKKFSA-N
• XLogP: -1.97
• TPSA: 758.97 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2092.45
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid (CID 172540766) is 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-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)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid is Cc1cccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(CCC(=O)O)cc3)NC(=O)[C@H](CNC(N)=O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCN)C(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC2=O)c1.

What is the InChIKey of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid?

The InChIKey is VQRNUBWQBFWHIR-HTKRCKKFSA-N. The full InChI is InChI=1S/C102H142N22O24S/c1-55(2)44-72-90(135)112-70(40-43-105)89(134)116-76(46-60-17-10-8-11-18-60)96(141)123-85(56(3)4)99(144)113-69(22-15-41-103)88(133)122-80(98(143)111-68(39-42-104)86(107)131)53-149-54-82(126)110-79(52-109-102(108)148)97(142)120-75(47-61-25-23-59(24-26-61)31-38-83(127)128)93(138)121-78(51-84(129)130)95(140)119-77(50-64-19-14-16-57(5)45-64)94(139)118-74(49-63-29-34-67(35-30-63)101(146)147)92(137)117-73(48-62-27-32-66(33-28-62)65-20-12-9-13-21-65)91(136)114-71(36-37-81(106)125)100(145)124(7)58(6)87(132)115-72/h9,12-14,16,19-21,23-30,32-35,45,55-56,58,60,68-80,85H,8,10-11,15,17-18,22,31,36-44,46-54,103-105H2,1-7H3,(H2,106,125)(H2,107,131)(H,110,126)(H,111,143)(H,112,135)(H,113,144)(H,114,136)(H,115,132)(H,116,134)(H,117,137)(H,118,139)(H,119,140)(H,120,142)(H,121,138)(H,122,133)(H,123,141)(H,127,128)(H,129,130)(H,146,147)(H3,108,109,148)/t58-,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80-,85-/m0/s1.

What are the key properties of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid?

4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid has a molecular weight of 2092.45 g/mol, XLogP of -1.97, 35 rotatable bonds, 24 hydrogen bond donors, and 25 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)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-5-[(carbamoylamino)methyl]-8-[[4-(2-carboxyethyl)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-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-17-yl]methyl]benzoic acid is sourced from PubChem (CID 172540766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).