2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid

C99H131N25O20S2 — CID 172540793

About 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid

2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid (PubChem CID 172540793) has the molecular formula C99H131N25O20S2 and a molecular weight of 2055.43 g/mol. Its IUPAC name is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid
• PubChem CID: 172540793
• Molecular Formula: C99H131N25O20S2
• Molecular Weight: 2055.43 g/mol
• Exact Mass: 2053.94
• IUPAC Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCN/C(N)=N/[H])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](Cc2cnc[nH]2)NC(=O)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C99H131N25O20S2/c1-51(2)37-69-91(138)122-82(53(5)6)96(143)120-76(46-125)93(140)121-77(94(141)110-54(7)83(100)130)48-145-49-79(127)111-74(42-62-45-105-50-109-62)89(136)116-70(39-57-29-33-63(126)34-30-57)87(134)118-75(43-80(128)129)90(137)117-72(40-60-44-108-66-23-15-13-21-64(60)66)92(139)123-81(52(3)4)95(142)119-71(38-56-27-31-59(32-28-56)58-19-11-10-12-20-58)86(133)113-68(25-18-36-107-99(103)104)97(144)124(9)55(8)84(131)114-73(41-61-47-146-78-26-16-14-22-65(61)78)88(135)112-67(85(132)115-69)24-17-35-106-98(101)102/h10-16,19-23,26-34,44-45,47,50-55,67-77,81-82,108,125-126H,17-18,24-25,35-43,46,48-49H2,1-9H3,(H2,100,130)(H,105,109)(H,110,141)(H,111,127)(H,112,135)(H,113,133)(H,114,131)(H,115,132)(H,116,136)(H,117,137)(H,118,134)(H,119,142)(H,120,143)(H,121,140)(H,122,138)(H,123,139)(H,128,129)(H4,101,102,106)(H4,103,104,107)/t54-,55-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,81-,82-/m0/s1
• InChIKey: SUKVDNHIBMXQJF-IMHZNINCSA-N
• XLogP: -0.77
• TPSA: 716.83 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.43
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	24

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 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid (CID 172540793) is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCN/C(N)=N/[H])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](Cc2cnc[nH]2)NC(=O)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid?

The InChIKey is SUKVDNHIBMXQJF-IMHZNINCSA-N. The full InChI is InChI=1S/C99H131N25O20S2/c1-51(2)37-69-91(138)122-82(53(5)6)96(143)120-76(46-125)93(140)121-77(94(141)110-54(7)83(100)130)48-145-49-79(127)111-74(42-62-45-105-50-109-62)89(136)116-70(39-57-29-33-63(126)34-30-57)87(134)118-75(43-80(128)129)90(137)117-72(40-60-44-108-66-23-15-13-21-64(60)66)92(139)123-81(52(3)4)95(142)119-71(38-56-27-31-59(32-28-56)58-19-11-10-12-20-58)86(133)113-68(25-18-36-107-99(103)104)97(144)124(9)55(8)84(131)114-73(41-61-47-146-78-26-16-14-22-65(61)78)88(135)112-67(85(132)115-69)24-17-35-106-98(101)102/h10-16,19-23,26-34,44-45,47,50-55,67-77,81-82,108,125-126H,17-18,24-25,35-43,46,48-49H2,1-9H3,(H2,100,130)(H,105,109)(H,110,141)(H,111,127)(H,112,135)(H,113,133)(H,114,131)(H,115,132)(H,116,136)(H,117,137)(H,118,134)(H,119,142)(H,120,143)(H,121,140)(H,122,138)(H,123,139)(H,128,129)(H4,101,102,106)(H4,103,104,107)/t54-,55-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,81-,82-/m0/s1.

What are the key properties of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid?

2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid has a molecular weight of 2055.43 g/mol, XLogP of -0.77, 29 rotatable bonds, 26 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44R)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-29-(1-benzothiophen-3-ylmethyl)-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-25,26-dimethyl-35-(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-11-yl]acetic acid is sourced from PubChem (CID 172540793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).