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)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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

C109H147N21O24S — CID 172540769

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)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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 172540769) has the molecular formula C109H147N21O24S and a molecular weight of 2167.56 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)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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: 172540769
• Molecular Formula: C109H147N21O24S
• Molecular Weight: 2167.56 g/mol
• Exact Mass: 2166.06
• 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)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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: Cc1cccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC(=O)[C@H](CN3CCOCC3)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(-c4ccc(C(=O)O)cc4)cc3)NC2=O)c1
• InChI: InChI=1S/C109H147N21O24S/c1-61(2)50-80-97(139)117-78(42-45-112)96(138)121-84(52-65-17-10-8-11-18-65)103(145)128-92(62(3)4)106(148)118-77(22-15-43-110)95(137)127-88(105(147)116-76(41-44-111)93(114)135)59-155-60-90(132)115-87(58-130-46-48-154-49-47-130)104(146)125-83(55-68-27-33-74(34-28-68)108(150)151)100(142)126-86(57-91(133)134)102(144)124-85(56-69-19-14-16-63(5)51-69)101(143)123-82(54-67-25-31-72(32-26-67)73-35-37-75(38-36-73)109(152)153)99(141)122-81(53-66-23-29-71(30-24-66)70-20-12-9-13-21-70)98(140)119-79(39-40-89(113)131)107(149)129(7)64(6)94(136)120-80/h9,12-14,16,19-21,23-38,51,61-62,64-65,76-88,92H,8,10-11,15,17-18,22,39-50,52-60,110-112H2,1-7H3,(H2,113,131)(H2,114,135)(H,115,132)(H,116,147)(H,117,139)(H,118,148)(H,119,140)(H,120,136)(H,121,138)(H,122,141)(H,123,143)(H,124,144)(H,125,146)(H,126,142)(H,127,137)(H,128,145)(H,133,134)(H,150,151)(H,152,153)/t64-,76-,77-,78-,79-,80+,81-,82-,83-,84-,85-,86-,87-,88-,92-/m0/s1
• InChIKey: VRDFOLMROPAFGS-ODOYMECBSA-N
• XLogP: 0.04
• TPSA: 716.32 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2167.56
LogP ≤ 5	0.04
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)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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 172540769) 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)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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 Cc1cccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC(=O)[C@H](CN3CCOCC3)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(-c4ccc(C(=O)O)cc4)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)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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 VRDFOLMROPAFGS-ODOYMECBSA-N. The full InChI is InChI=1S/C109H147N21O24S/c1-61(2)50-80-97(139)117-78(42-45-112)96(138)121-84(52-65-17-10-8-11-18-65)103(145)128-92(62(3)4)106(148)118-77(22-15-43-110)95(137)127-88(105(147)116-76(41-44-111)93(114)135)59-155-60-90(132)115-87(58-130-46-48-154-49-47-130)104(146)125-83(55-68-27-33-74(34-28-68)108(150)151)100(142)126-86(57-91(133)134)102(144)124-85(56-69-19-14-16-63(5)51-69)101(143)123-82(54-67-25-31-72(32-26-67)73-35-37-75(38-36-73)109(152)153)99(141)122-81(53-66-23-29-71(30-24-66)70-20-12-9-13-21-70)98(140)119-79(39-40-89(113)131)107(149)129(7)64(6)94(136)120-80/h9,12-14,16,19-21,23-38,51,61-62,64-65,76-88,92H,8,10-11,15,17-18,22,39-50,52-60,110-112H2,1-7H3,(H2,113,131)(H2,114,135)(H,115,132)(H,116,147)(H,117,139)(H,118,148)(H,119,140)(H,120,136)(H,121,138)(H,122,141)(H,123,143)(H,124,144)(H,125,146)(H,126,142)(H,127,137)(H,128,145)(H,133,134)(H,150,151)(H,152,153)/t64-,76-,77-,78-,79-,80+,81-,82-,83-,84-,85-,86-,87-,88-,92-/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)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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 2167.56 g/mol, XLogP of 0.04, 34 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)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-41-(3-aminopropyl)-11-(carboxymethyl)-17-[[4-(4-carboxyphenyl)phenyl]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 172540769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).