(5R,8S)-7-[(2S)-2-[[2-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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

C45H70N8O7S — CID 89388761

About (5R,8S)-7-[(2S)-2-[[2-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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 89388761) has the molecular formula C45H70N8O7S and a molecular weight of 867.17 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[2-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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: 89388761
• Molecular Formula: C45H70N8O7S
• Molecular Weight: 867.17 g/mol
• Exact Mass: 866.51
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[2-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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)CC1(NC(=O)c3cc(C(C)(C)C)nn3C)CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C45H70N8O7S/c1-11-29-25-45(29,38(58)50-61(59,60)52-22-15-16-23-52)48-36(56)31-26-44(41(8,9)43(44)20-17-21-43)28-53(31)37(57)34(40(5,6)7)46-33(54)27-42(18-13-12-14-19-42)47-35(55)30-24-32(39(2,3)4)49-51(30)10/h11,24,29,31,34H,1,12-23,25-28H2,2-10H3,(H,46,54)(H,47,55)(H,48,56)(H,50,58)/t29-,31+,34-,44-,45-/m1/s1
• InChIKey: QJBGPUPPCFKGDG-YAODCQJPSA-N
• XLogP: 4.39
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	867.17
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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 89388761) is (5R,8S)-7-[(2S)-2-[[2-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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)CC1(NC(=O)c3cc(C(C)(C)C)nn3C)CCCCC1)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-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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 QJBGPUPPCFKGDG-YAODCQJPSA-N. The full InChI is InChI=1S/C45H70N8O7S/c1-11-29-25-45(29,38(58)50-61(59,60)52-22-15-16-23-52)48-36(56)31-26-44(41(8,9)43(44)20-17-21-43)28-53(31)37(57)34(40(5,6)7)46-33(54)27-42(18-13-12-14-19-42)47-35(55)30-24-32(39(2,3)4)49-51(30)10/h11,24,29,31,34H,1,12-23,25-28H2,2-10H3,(H,46,54)(H,47,55)(H,48,56)(H,50,58)/t29-,31+,34-,44-,45-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[2-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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 867.17 g/mol, XLogP of 4.39, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[2-[1-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexyl]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 89388761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).