3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid

C97H132N20O22S — CID 172540865

About 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid

3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid (PubChem CID 172540865) has the molecular formula C97H132N20O22S and a molecular weight of 1962.31 g/mol. Its IUPAC name is 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid
• PubChem CID: 172540865
• Molecular Formula: C97H132N20O22S
• Molecular Weight: 1962.31 g/mol
• Exact Mass: 1960.95
• IUPAC Name: 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C97H132N20O22S/c1-50(2)40-68-85(128)105-66(28-21-39-101-97(99)100)84(127)108-69(41-51(3)4)90(133)115-80(53(7)8)94(137)116-81(56(11)118)95(138)113-75(92(135)103-54(9)82(98)125)48-140-49-76(120)104-70(42-57-22-15-13-16-23-57)86(129)109-71(44-59-31-35-63(119)36-32-59)88(131)111-74(46-78(123)124)89(132)110-73(45-62-47-102-65-27-20-19-26-64(62)65)91(134)114-79(52(5)6)93(136)112-72(43-58-29-33-61(34-30-58)60-24-17-14-18-25-60)87(130)106-67(37-38-77(121)122)96(139)117(12)55(10)83(126)107-68/h13-20,22-27,29-36,47,50-56,66-75,79-81,102,118-119H,21,28,37-46,48-49H2,1-12H3,(H2,98,125)(H,103,135)(H,104,120)(H,105,128)(H,106,130)(H,107,126)(H,108,127)(H,109,129)(H,110,132)(H,111,131)(H,112,136)(H,113,138)(H,114,134)(H,115,133)(H,116,137)(H,121,122)(H,123,124)(H4,99,100,101)/t54-,55-,56+,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-,79-,80-,81-/m0/s1
• InChIKey: NOTKWVLNNXWZBI-CHYUKCTASA-N
• XLogP: 0.08
• TPSA: 663.55 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.31
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid?

The IUPAC name of 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid (CID 172540865) is 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid.

What is the SMILES notation for 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid?

The canonical SMILES for 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid?

The InChIKey is NOTKWVLNNXWZBI-CHYUKCTASA-N. The full InChI is InChI=1S/C97H132N20O22S/c1-50(2)40-68-85(128)105-66(28-21-39-101-97(99)100)84(127)108-69(41-51(3)4)90(133)115-80(53(7)8)94(137)116-81(56(11)118)95(138)113-75(92(135)103-54(9)82(98)125)48-140-49-76(120)104-70(42-57-22-15-13-16-23-57)86(129)109-71(44-59-31-35-63(119)36-32-59)88(131)111-74(46-78(123)124)89(132)110-73(45-62-47-102-65-27-20-19-26-64(62)65)91(134)114-79(52(5)6)93(136)112-72(43-58-29-33-61(34-30-58)60-24-17-14-18-25-60)87(130)106-67(37-38-77(121)122)96(139)117(12)55(10)83(126)107-68/h13-20,22-27,29-36,47,50-56,66-75,79-81,102,118-119H,21,28,37-46,48-49H2,1-12H3,(H2,98,125)(H,103,135)(H,104,120)(H,105,128)(H,106,130)(H,107,126)(H,108,127)(H,109,129)(H,110,132)(H,111,131)(H,112,136)(H,113,138)(H,114,134)(H,115,133)(H,116,137)(H,121,122)(H,123,124)(H4,99,100,101)/t54-,55-,56+,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-,79-,80-,81-/m0/s1.

What are the key properties of 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid?

3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid has a molecular weight of 1962.31 g/mol, XLogP of 0.08, 28 rotatable bonds, 23 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-5-benzyl-32-(3-carbamimidamidopropyl)-11-(carboxymethyl)-41-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-29,35-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,38-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-23-yl]propanoic acid is sourced from PubChem (CID 172540865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).