(2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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

C36H54N8O8 — CID 135870294

About (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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

(2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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 135870294) has the molecular formula C36H54N8O8 and a molecular weight of 726.88 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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: (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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: 135870294
• Molecular Formula: C36H54N8O8
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.41
• IUPAC Name: (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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)c1cc([N+](=O)[O-])[nH]n1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C36H54N8O8/c1-5-11-23(29(45)34(49)37-22-16-17-22)38-32(47)26-18-21-14-9-10-15-25(21)43(26)35(50)30(36(2,3)4)40-33(48)28(20-12-7-6-8-13-20)39-31(46)24-19-27(42-41-24)44(51)52/h19-23,25-26,28,30H,5-18H2,1-4H3,(H,37,49)(H,38,47)(H,39,46)(H,40,48)(H,41,42)/t21?,23-,25?,26+,28-,30+/m0/s1
• InChIKey: GKELNUFFKYFFLH-FDWDIRTOSA-N
• XLogP: 2.82
• TPSA: 225.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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 (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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 135870294) is (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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 (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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 (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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)c1cc([N+](=O)[O-])[nH]n1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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 GKELNUFFKYFFLH-FDWDIRTOSA-N. The full InChI is InChI=1S/C36H54N8O8/c1-5-11-23(29(45)34(49)37-22-16-17-22)38-32(47)26-18-21-14-9-10-15-25(21)43(26)35(50)30(36(2,3)4)40-33(48)28(20-12-7-6-8-13-20)39-31(46)24-19-27(42-41-24)44(51)52/h19-23,25-26,28,30H,5-18H2,1-4H3,(H,37,49)(H,38,47)(H,39,46)(H,40,48)(H,41,42)/t21?,23-,25?,26+,28-,30+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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?

(2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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 726.88 g/mol, XLogP of 2.82, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-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 135870294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).