(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C37H57N7O6 — CID 10349729

About (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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 10349729) has the molecular formula C37H57N7O6 and a molecular weight of 695.91 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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: 10349729
• Molecular Formula: C37H57N7O6
• Molecular Weight: 695.91 g/mol
• Exact Mass: 695.44
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccnn1C)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H57N7O6/c1-6-12-25(30(45)35(49)39-24-17-18-24)40-33(47)28-21-23-15-10-11-16-26(23)44(28)36(50)31(37(2,3)4)42-34(48)29(22-13-8-7-9-14-22)41-32(46)27-19-20-38-43(27)5/h19-20,22-26,28-29,31H,6-18,21H2,1-5H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)/t23?,25-,26?,28-,29-,31+/m0/s1
• InChIKey: RYBMGRUAKIMKIF-KRVKOUQQSA-N
• XLogP: 2.92
• TPSA: 171.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.91
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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 10349729) is (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccnn1C)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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 RYBMGRUAKIMKIF-KRVKOUQQSA-N. The full InChI is InChI=1S/C37H57N7O6/c1-6-12-25(30(45)35(49)39-24-17-18-24)40-33(47)28-21-23-15-10-11-16-26(23)44(28)36(50)31(37(2,3)4)42-34(48)29(22-13-8-7-9-14-22)41-32(46)27-19-20-38-43(27)5/h19-20,22-26,28-29,31H,6-18,21H2,1-5H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)/t23?,25-,26?,28-,29-,31+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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 695.91 g/mol, XLogP of 2.92, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]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 10349729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).