(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

C73H99N7O8 — CID 157054706

About (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 157054706) has the molecular formula C73H99N7O8 and a molecular weight of 1202.64 g/mol. Its IUPAC name is (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 157054706
• Molecular Formula: C73H99N7O8
• Molecular Weight: 1202.64 g/mol
• Exact Mass: 1201.76
• IUPAC Name: (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)CCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C73H99N7O8/c1-5-50(2)68(83)76-65(57-41-25-14-26-42-57)73(88)80-48-30-44-60(80)69(84)77-66(63(53-33-17-10-18-34-53)54-35-19-11-20-36-54)61(81)45-27-7-6-8-28-46-75-71(86)67(64(55-37-21-12-22-38-55)56-39-23-13-24-40-56)78-70(85)59-43-29-47-79(59)72(87)58(49-62(82)51(3)74-4)52-31-15-9-16-32-52/h10-13,17-24,33-40,50-52,57-60,63-67,74H,5-9,14-16,25-32,41-49H2,1-4H3,(H,75,86)(H,76,83)(H,77,84)(H,78,85)/t50-,51+,58+,59+,60+,65+,66-,67+/m1/s1
• InChIKey: MCLMSOVOIFYDOJ-GKAPYEQVSA-N
• XLogP: 10.50
• TPSA: 203.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1202.64
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 157054706) is (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)CCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1.

What is the InChIKey of (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is MCLMSOVOIFYDOJ-GKAPYEQVSA-N. The full InChI is InChI=1S/C73H99N7O8/c1-5-50(2)68(83)76-65(57-41-25-14-26-42-57)73(88)80-48-30-44-60(80)69(84)77-66(63(53-33-17-10-18-34-53)54-35-19-11-20-36-54)61(81)45-27-7-6-8-28-46-75-71(86)67(64(55-37-21-12-22-38-55)56-39-23-13-24-40-56)78-70(85)59-43-29-47-79(59)72(87)58(49-62(82)51(3)74-4)52-31-15-9-16-32-52/h10-13,17-24,33-40,50-52,57-60,63-67,74H,5-9,14-16,25-32,41-49H2,1-4H3,(H,75,86)(H,76,83)(H,77,84)(H,78,85)/t50-,51+,58+,59+,60+,65+,66-,67+/m1/s1.

What are the key properties of (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1202.64 g/mol, XLogP of 10.50, 31 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157054706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).