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

C41H59F3N6O7 — CID 58963083

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

(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 58963083) has the molecular formula C41H59F3N6O7 and a molecular weight of 804.95 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-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-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• PubChem CID: 58963083
• Molecular Formula: C41H59F3N6O7
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.44
• IUPAC Name: (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• SMILES: CC(=O)c1c(C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NC3CC3)C[C@@H]3CCCC[C@@H]32)C(C)(C)C)C2CCCCC2)[nH]c(C)c1C
• InChI: InChI=1S/C41H59F3N6O7/c1-21-22(2)45-32(30(21)23(3)51)37(55)48-31(24-12-8-7-9-13-24)36(54)49-34(40(4,5)6)39(57)50-28-15-11-10-14-25(28)20-29(50)35(53)47-27(18-19-41(42,43)44)33(52)38(56)46-26-16-17-26/h24-29,31,34,45H,7-20H2,1-6H3,(H,46,56)(H,47,53)(H,48,55)(H,49,54)/t25-,27?,28-,29-,31-,34+/m0/s1
• InChIKey: XKIIMVINZQSJJE-WGCABCQKSA-N
• XLogP: 4.88
• TPSA: 186.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-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-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 58963083) is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-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-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-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-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CC(=O)c1c(C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NC3CC3)C[C@@H]3CCCC[C@@H]32)C(C)(C)C)C2CCCCC2)[nH]c(C)c1C.

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

The InChIKey is XKIIMVINZQSJJE-WGCABCQKSA-N. The full InChI is InChI=1S/C41H59F3N6O7/c1-21-22(2)45-32(30(21)23(3)51)37(55)48-31(24-12-8-7-9-13-24)36(54)49-34(40(4,5)6)39(57)50-28-15-11-10-14-25(28)20-29(50)35(53)47-27(18-19-41(42,43)44)33(52)38(56)46-26-16-17-26/h24-29,31,34,45H,7-20H2,1-6H3,(H,46,56)(H,47,53)(H,48,55)(H,49,54)/t25-,27?,28-,29-,31-,34+/m0/s1.

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

(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 804.95 g/mol, XLogP of 4.88, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 58963083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).