(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C48H64N8O6 — CID 11320419

About (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 11320419) has the molecular formula C48H64N8O6 and a molecular weight of 849.09 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-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-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• PubChem CID: 11320419
• Molecular Formula: C48H64N8O6
• Molecular Weight: 849.09 g/mol
• Exact Mass: 848.49
• IUPAC Name: (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-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@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C48H64N8O6/c1-5-17-36(41(57)46(61)54-55(30-32-18-9-6-10-19-32)31-33-20-11-7-12-21-33)51-44(59)39-28-35-24-15-16-25-38(35)56(39)47(62)42(48(2,3)4)53-45(60)40(34-22-13-8-14-23-34)52-43(58)37-29-49-26-27-50-37/h6-7,9-12,18-21,26-27,29,34-36,38-40,42H,5,8,13-17,22-25,28,30-31H2,1-4H3,(H,51,59)(H,52,58)(H,53,60)(H,54,61)/t35-,36-,38-,39-,40-,42+/m0/s1
• InChIKey: JPUZQIILBNMLNV-HMGLOIIUSA-N
• XLogP: 5.43
• TPSA: 182.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.09
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-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-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 11320419) is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-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-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-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-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-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@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NN(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The InChIKey is JPUZQIILBNMLNV-HMGLOIIUSA-N. The full InChI is InChI=1S/C48H64N8O6/c1-5-17-36(41(57)46(61)54-55(30-32-18-9-6-10-19-32)31-33-20-11-7-12-21-33)51-44(59)39-28-35-24-15-16-25-38(35)56(39)47(62)42(48(2,3)4)53-45(60)40(34-22-13-8-14-23-34)52-43(58)37-29-49-26-27-50-37/h6-7,9-12,18-21,26-27,29,34-36,38-40,42H,5,8,13-17,22-25,28,30-31H2,1-4H3,(H,51,59)(H,52,58)(H,53,60)(H,54,61)/t35-,36-,38-,39-,40-,42+/m0/s1.

What are the key properties of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 849.09 g/mol, XLogP of 5.43, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 11320419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).