2-[(5S,8S,11S,14S,17S,20S,23S,26S,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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

C92H125N23O20S — CID 172540955

About 2-[(5S,8S,11S,14S,17S,20S,23S,26S,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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 172540955) has the molecular formula C92H125N23O20S and a molecular weight of 1905.22 g/mol. Its IUPAC name is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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: 172540955
• Molecular Formula: C92H125N23O20S
• Molecular Weight: 1905.22 g/mol
• Exact Mass: 1903.92
• IUPAC Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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)CNC(=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](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(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/C92H125N23O20S/c1-49(2)37-64-85(130)113-77(51(5)6)89(134)111-70(46-116)87(132)112-71(79(124)101-44-72(93)118)47-136-48-74(120)104-65(38-53-19-11-9-12-20-53)81(126)107-66(40-55-29-33-59(117)34-30-55)83(128)109-69(42-75(121)122)84(129)108-68(41-58-43-100-61-24-16-15-23-60(58)61)86(131)114-76(50(3)4)88(133)110-67(39-54-27-31-57(32-28-54)56-21-13-10-14-22-56)82(127)105-63(26-18-36-99-92(96)97)90(135)115(8)52(7)78(123)102-45-73(119)103-62(80(125)106-64)25-17-35-98-91(94)95/h9-16,19-24,27-34,43,49-52,62-71,76-77,100,116-117H,17-18,25-26,35-42,44-48H2,1-8H3,(H2,93,118)(H,101,124)(H,102,123)(H,103,119)(H,104,120)(H,105,127)(H,106,125)(H,107,126)(H,108,129)(H,109,128)(H,110,133)(H,111,134)(H,112,132)(H,113,130)(H,114,131)(H,121,122)(H4,94,95,98)(H4,96,97,99)/t52-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-/m0/s1
• InChIKey: XXJZGPVNZMLBBF-GPEKIOQWSA-N
• XLogP: -2.71
• TPSA: 688.15 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1905.22
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	25
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 2-[(5S,8S,11S,14S,17S,20S,23S,26S,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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 172540955) is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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)CNC(=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](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(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,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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 XXJZGPVNZMLBBF-GPEKIOQWSA-N. The full InChI is InChI=1S/C92H125N23O20S/c1-49(2)37-64-85(130)113-77(51(5)6)89(134)111-70(46-116)87(132)112-71(79(124)101-44-72(93)118)47-136-48-74(120)104-65(38-53-19-11-9-12-20-53)81(126)107-66(40-55-29-33-59(117)34-30-55)83(128)109-69(42-75(121)122)84(129)108-68(41-58-43-100-61-24-16-15-23-60(58)61)86(131)114-76(50(3)4)88(133)110-67(39-54-27-31-57(32-28-54)56-21-13-10-14-22-56)82(127)105-63(26-18-36-99-92(96)97)90(135)115(8)52(7)78(123)102-45-73(119)103-62(80(125)106-64)25-17-35-98-91(94)95/h9-16,19-24,27-34,43,49-52,62-71,76-77,100,116-117H,17-18,25-26,35-42,44-48H2,1-8H3,(H2,93,118)(H,101,124)(H,102,123)(H,103,119)(H,104,120)(H,105,127)(H,106,125)(H,107,126)(H,108,129)(H,109,128)(H,110,133)(H,111,134)(H,112,132)(H,113,130)(H,114,131)(H,121,122)(H4,94,95,98)(H4,96,97,99)/t52-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-/m0/s1.

What are the key properties of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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 1905.22 g/mol, XLogP of -2.71, 27 rotatable bonds, 25 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,32S,35S,38S,41S,44R)-44-[(2-amino-2-oxoethyl)carbamoyl]-5-benzyl-23,32-bis(3-carbamimidamidopropyl)-41-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-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 172540955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).