N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide

C43H60N6O7 — CID 59027796

About N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide

N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide (PubChem CID 59027796) has the molecular formula C43H60N6O7 and a molecular weight of 772.99 g/mol. Its IUPAC name is N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide
• PubChem CID: 59027796
• Molecular Formula: C43H60N6O7
• Molecular Weight: 772.99 g/mol
• Exact Mass: 772.45
• IUPAC Name: N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)[C@@H](NC(=O)c1cc2cc(C(C)=O)ccc2[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C43H60N6O7/c1-6-12-31(36(51)41(55)44-29-18-19-29)46-39(53)34-23-27-15-10-11-16-33(27)49(34)42(56)37(43(3,4)5)48-40(54)35(25-13-8-7-9-14-25)47-38(52)32-22-28-21-26(24(2)50)17-20-30(28)45-32/h17,20-22,25,27,29,31,33-35,37,45H,6-16,18-19,23H2,1-5H3,(H,44,55)(H,46,53)(H,47,52)(H,48,54)/t27-,31-,33-,34-,35-,37?/m0/s1
• InChIKey: ZVCMHCLUBAFBCW-WAZFQQOWSA-N
• XLogP: 4.87
• TPSA: 186.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.99
LogP ≤ 5	4.87
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 N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide?

The IUPAC name of N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide (CID 59027796) is N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)[C@@H](NC(=O)c1cc2cc(C(C)=O)ccc2[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide?

The InChIKey is ZVCMHCLUBAFBCW-WAZFQQOWSA-N. The full InChI is InChI=1S/C43H60N6O7/c1-6-12-31(36(51)41(55)44-29-18-19-29)46-39(53)34-23-27-15-10-11-16-33(27)49(34)42(56)37(43(3,4)5)48-40(54)35(25-13-8-7-9-14-25)47-38(52)32-22-28-21-26(24(2)50)17-20-30(28)45-32/h17,20-22,25,27,29,31,33-35,37,45H,6-16,18-19,23H2,1-5H3,(H,44,55)(H,46,53)(H,47,52)(H,48,54)/t27-,31-,33-,34-,35-,37?/m0/s1.

What are the key properties of N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide?

N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide has a molecular weight of 772.99 g/mol, XLogP of 4.87, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide is sourced from PubChem (CID 59027796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).