(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C45H63N7O7S — CID 68761196

About (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 68761196) has the molecular formula C45H63N7O7S and a molecular weight of 846.11 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 68761196
• Molecular Formula: C45H63N7O7S
• Molecular Weight: 846.11 g/mol
• Exact Mass: 845.45
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1c[nH]c3ccccc13)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C45H63N7O7S/c1-7-29-24-45(29,40(57)50-60(58,59)51-22-13-14-23-51)49-37(54)33-25-44(42(5,6)43(44)20-15-21-43)27-52(33)39(56)35(41(2,3)4)48-38(55)34(28-16-9-8-10-17-28)47-36(53)31-26-46-32-19-12-11-18-30(31)32/h7,11-12,18-19,26,28-29,33-35,46H,1,8-10,13-17,20-25,27H2,2-6H3,(H,47,53)(H,48,55)(H,49,54)(H,50,57)/t29-,33+,34?,35-,44-,45-/m1/s1
• InChIKey: BXZYHWGQDBDZKB-HQQHBCNRSA-N
• XLogP: 4.69
• TPSA: 189.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	846.11
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 68761196) is (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1c[nH]c3ccccc13)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is BXZYHWGQDBDZKB-HQQHBCNRSA-N. The full InChI is InChI=1S/C45H63N7O7S/c1-7-29-24-45(29,40(57)50-60(58,59)51-22-13-14-23-51)49-37(54)33-25-44(42(5,6)43(44)20-15-21-43)27-52(33)39(56)35(41(2,3)4)48-38(55)34(28-16-9-8-10-17-28)47-36(53)31-26-46-32-19-12-11-18-30(31)32/h7,11-12,18-19,26,28-29,33-35,46H,1,8-10,13-17,20-25,27H2,2-6H3,(H,47,53)(H,48,55)(H,49,54)(H,50,57)/t29-,33+,34?,35-,44-,45-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 846.11 g/mol, XLogP of 4.69, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 68761196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).