4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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

C106H140N18O27S — CID 172540946

About 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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 172540946) has the molecular formula C106H140N18O27S and a molecular weight of 2130.45 g/mol. Its IUPAC name is 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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: 172540946
• Molecular Formula: C106H140N18O27S
• Molecular Weight: 2130.45 g/mol
• Exact Mass: 2128.99
• IUPAC Name: 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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: C#CC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C(C)(C)O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)O
• InChI: InChI=1S/C106H140N18O27S/c1-13-22-73(105(148)149)112-89(131)59(8)109-101(143)83-54-152-55-84(126)110-76(46-64-33-39-69(40-34-64)151-53-86(129)130)94(136)116-77(47-63-31-37-67(38-32-63)104(146)147)95(137)119-81(50-85(127)128)97(139)118-80(49-68-51-108-71-28-21-20-27-70(68)71)96(138)114-75(44-57(4)5)93(135)117-78(48-62-29-35-66(36-30-62)65-25-18-15-19-26-65)98(140)122-87(58(6)7)103(145)124(12)60(9)90(132)113-74(43-56(2)3)92(134)111-72(41-42-107)91(133)115-79(45-61-23-16-14-17-24-61)99(141)123-88(106(10,11)150)102(144)120-82(52-125)100(142)121-83/h1,15,18-21,25-40,51,56-61,72-83,87-88,108,125,150H,14,16-17,22-24,41-50,52-55,107H2,2-12H3,(H,109,143)(H,110,126)(H,111,134)(H,112,131)(H,113,132)(H,114,138)(H,115,133)(H,116,136)(H,117,135)(H,118,139)(H,119,137)(H,120,144)(H,121,142)(H,122,140)(H,123,141)(H,127,128)(H,129,130)(H,146,147)(H,148,149)/t59-,60+,72+,73+,74-,75+,76+,77+,78+,79+,80+,81+,82+,83+,87+,88-/m1/s1
• InChIKey: VCCDFNNFTPPYHZ-QXZOIBNSSA-N
• XLogP: 0.57
• TPSA: 697.51 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2130.45
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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 172540946) is 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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 C#CC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C(C)(C)O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)O.

What is the InChIKey of 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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 VCCDFNNFTPPYHZ-QXZOIBNSSA-N. The full InChI is InChI=1S/C106H140N18O27S/c1-13-22-73(105(148)149)112-89(131)59(8)109-101(143)83-54-152-55-84(126)110-76(46-64-33-39-69(40-34-64)151-53-86(129)130)94(136)116-77(47-63-31-37-67(38-32-63)104(146)147)95(137)119-81(50-85(127)128)97(139)118-80(49-68-51-108-71-28-21-20-27-70(68)71)96(138)114-75(44-57(4)5)93(135)117-78(48-62-29-35-66(36-30-62)65-25-18-15-19-26-65)98(140)122-87(58(6)7)103(145)124(12)60(9)90(132)113-74(43-56(2)3)92(134)111-72(41-42-107)91(133)115-79(45-61-23-16-14-17-24-61)99(141)123-88(106(10,11)150)102(144)120-82(52-125)100(142)121-83/h1,15,18-21,25-40,51,56-61,72-83,87-88,108,125,150H,14,16-17,22-24,41-50,52-55,107H2,2-12H3,(H,109,143)(H,110,126)(H,111,134)(H,112,131)(H,113,132)(H,114,138)(H,115,133)(H,116,136)(H,117,135)(H,118,139)(H,119,137)(H,120,144)(H,121,142)(H,122,140)(H,123,141)(H,127,128)(H,129,130)(H,146,147)(H,148,149)/t59-,60+,72+,73+,74-,75+,76+,77+,78+,79+,80+,81+,82+,83+,87+,88-/m1/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)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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 2130.45 g/mol, XLogP of 0.57, 32 rotatable bonds, 23 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)-44-[[(2R)-1-[[(1S)-1-carboxybut-3-ynyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[[4-(carboxymethoxy)phenyl]methyl]-11-(carboxymethyl)-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-17,29-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-23-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 172540946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).