(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(quinoline-4-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

C46H63N7O7S — CID 89388762

About (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(quinoline-4-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-(quinoline-4-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 89388762) has the molecular formula C46H63N7O7S and a molecular weight of 858.12 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(quinoline-4-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-(quinoline-4-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: 89388762
• Molecular Formula: C46H63N7O7S
• Molecular Weight: 858.12 g/mol
• Exact Mass: 857.45
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(quinoline-4-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)c1ccnc3ccccc13)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C46H63N7O7S/c1-7-30-26-46(30,41(58)51-61(59,60)52-24-13-14-25-52)50-38(55)34-27-45(43(5,6)44(45)21-15-22-44)28-53(34)40(57)36(42(2,3)4)49-39(56)35(29-16-9-8-10-17-29)48-37(54)32-20-23-47-33-19-12-11-18-31(32)33/h7,11-12,18-20,23,29-30,34-36H,1,8-10,13-17,21-22,24-28H2,2-6H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/t30-,34+,35?,36-,45-,46-/m1/s1
• InChIKey: LUULFVMVNHPTMD-GIAUHBRHSA-N
• XLogP: 4.76
• TPSA: 186.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	858.12
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(quinoline-4-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-(quinoline-4-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 89388762) is (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(quinoline-4-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-(quinoline-4-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-(quinoline-4-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)c1ccnc3ccccc13)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-(quinoline-4-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 LUULFVMVNHPTMD-GIAUHBRHSA-N. The full InChI is InChI=1S/C46H63N7O7S/c1-7-30-26-46(30,41(58)51-61(59,60)52-24-13-14-25-52)50-38(55)34-27-45(43(5,6)44(45)21-15-22-44)28-53(34)40(57)36(42(2,3)4)49-39(56)35(29-16-9-8-10-17-29)48-37(54)32-20-23-47-33-19-12-11-18-31(32)33/h7,11-12,18-20,23,29-30,34-36H,1,8-10,13-17,21-22,24-28H2,2-6H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/t30-,34+,35?,36-,45-,46-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(quinoline-4-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-(quinoline-4-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 858.12 g/mol, XLogP of 4.76, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(quinoline-4-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 89388762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).