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

C96H140N22O20S — CID 176753274

About 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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 176753274) has the molecular formula C96H140N22O20S and a molecular weight of 1954.38 g/mol. Its IUPAC name is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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: 176753274
• Molecular Formula: C96H140N22O20S
• Molecular Weight: 1954.38 g/mol
• Exact Mass: 1953.03
• IUPAC Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)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)NC1=O
• InChI: InChI=1S/C96H140N22O20S/c1-50(2)41-68-85(128)106-67(37-39-98)84(127)110-70(42-56-21-13-11-14-22-56)88(131)117-79(53(7)8)94(137)118-80(55(10)119)95(138)114-74(91(134)104-54(9)81(99)124)48-139-49-75(121)105-65(28-20-40-102-96(100)101)82(125)109-69(44-58-31-35-62(120)36-32-58)86(129)112-73(46-76(122)123)87(130)111-72(45-61-47-103-64-26-18-17-25-63(61)64)90(133)116-78(52(5)6)93(136)113-71(43-57-29-33-60(34-30-57)59-23-15-12-16-24-59)89(132)115-77(51(3)4)92(135)107-66(27-19-38-97)83(126)108-68/h12,15-18,23-26,29-36,47,50-56,65-74,77-80,103,119-120H,11,13-14,19-22,27-28,37-46,48-49,97-98H2,1-10H3,(H2,99,124)(H,104,134)(H,105,121)(H,106,128)(H,107,135)(H,108,126)(H,109,125)(H,110,127)(H,111,130)(H,112,129)(H,113,136)(H,114,138)(H,115,132)(H,116,133)(H,117,131)(H,118,137)(H,122,123)(H4,100,101,102)/t54-,55?,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,77-,78-,79-,80-/m0/s1
• InChIKey: QSJDICWAMLUSKD-LKANBMTNSA-N
• XLogP: -0.72
• TPSA: 687.08 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.38
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	23

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,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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 176753274) is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)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)NC1=O.

What is the InChIKey of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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 QSJDICWAMLUSKD-LKANBMTNSA-N. The full InChI is InChI=1S/C96H140N22O20S/c1-50(2)41-68-85(128)106-67(37-39-98)84(127)110-70(42-56-21-13-11-14-22-56)88(131)117-79(53(7)8)94(137)118-80(55(10)119)95(138)114-74(91(134)104-54(9)81(99)124)48-139-49-75(121)105-65(28-20-40-102-96(100)101)82(125)109-69(44-58-31-35-62(120)36-32-58)86(129)112-73(46-76(122)123)87(130)111-72(45-61-47-103-64-26-18-17-25-63(61)64)90(133)116-78(52(5)6)93(136)113-71(43-57-29-33-60(34-30-57)59-23-15-12-16-24-59)89(132)115-77(51(3)4)92(135)107-66(27-19-38-97)83(126)108-68/h12,15-18,23-26,29-36,47,50-56,65-74,77-80,103,119-120H,11,13-14,19-22,27-28,37-46,48-49,97-98H2,1-10H3,(H2,99,124)(H,104,134)(H,105,121)(H,106,128)(H,107,135)(H,108,126)(H,109,125)(H,110,127)(H,111,130)(H,112,129)(H,113,136)(H,114,138)(H,115,132)(H,116,133)(H,117,131)(H,118,137)(H,122,123)(H4,100,101,102)/t54-,55?,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,77-,78-,79-,80-/m0/s1.

What are the key properties of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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 1954.38 g/mol, XLogP of -0.72, 29 rotatable bonds, 25 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-32-(2-aminoethyl)-44-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-26-(3-aminopropyl)-5-(3-carbamimidamidopropyl)-35-(cyclohexylmethyl)-41-(1-hydroxyethyl)-8-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-17,23,38-tri(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 176753274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).