(2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C41H59N7O7 — CID 70868596

About (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 70868596) has the molecular formula C41H59N7O7 and a molecular weight of 761.96 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• PubChem CID: 70868596
• Molecular Formula: C41H59N7O7
• Molecular Weight: 761.96 g/mol
• Exact Mass: 761.45
• IUPAC Name: (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)C(NC(=O)c1[nH]c(C)c(C(C)=O)c1C#N)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C41H59N7O7/c1-7-13-28(34(50)39(54)44-26-18-19-26)45-36(51)30-20-25-16-11-12-17-29(25)48(30)40(55)35(41(4,5)6)47-37(52)32(24-14-9-8-10-15-24)46-38(53)33-27(21-42)31(23(3)49)22(2)43-33/h24-26,28-30,32,35,43H,7-20H2,1-6H3,(H,44,54)(H,45,51)(H,46,53)(H,47,52)/t25-,28-,29-,30-,32?,35+/m0/s1
• InChIKey: SAKJQJWIWZSCRH-HXGLDQHDSA-N
• XLogP: 3.90
• TPSA: 210.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.96
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 70868596) is (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

What is the SMILES notation for (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The canonical SMILES for (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)C(NC(=O)c1[nH]c(C)c(C(C)=O)c1C#N)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The InChIKey is SAKJQJWIWZSCRH-HXGLDQHDSA-N. The full InChI is InChI=1S/C41H59N7O7/c1-7-13-28(34(50)39(54)44-26-18-19-26)45-36(51)30-20-25-16-11-12-17-29(25)48(30)40(55)35(41(4,5)6)47-37(52)32(24-14-9-8-10-15-24)46-38(53)33-27(21-42)31(23(3)49)22(2)43-33/h24-26,28-30,32,35,43H,7-20H2,1-6H3,(H,44,54)(H,45,51)(H,46,53)(H,47,52)/t25-,28-,29-,30-,32?,35+/m0/s1.

What are the key properties of (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

(2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 761.96 g/mol, XLogP of 3.90, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-1-[(2S)-2-[[2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 70868596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).