(5R,8S)-7-[(2S)-2-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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 59533304

About (5R,8S)-7-[(2S)-2-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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 59533304) has the molecular formula C45H70N8O7S and a molecular weight of 867.17 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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: 59533304
• Molecular Formula: C45H70N8O7S
• Molecular Weight: 867.17 g/mol
• Exact Mass: 866.51
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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@@H](NC(=O)c1cc(C)nn1C(C)(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C45H70N8O7S/c1-11-30-25-45(30,39(58)50-61(59,60)51-22-15-16-23-51)48-36(55)32-26-44(42(9,10)43(44)20-17-21-43)27-52(32)38(57)34(40(3,4)5)47-37(56)33(29-18-13-12-14-19-29)46-35(54)31-24-28(2)49-53(31)41(6,7)8/h11,24,29-30,32-34H,1,12-23,25-27H2,2-10H3,(H,46,54)(H,47,56)(H,48,55)(H,50,58)/t30-,32+,33+,34-,44-,45-/m1/s1
• InChIKey: ZCDDKCMUQMFSAF-LJJUTSELSA-N
• XLogP: 4.47
• 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	4.47
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-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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 59533304) is (5R,8S)-7-[(2S)-2-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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@@H](NC(=O)c1cc(C)nn1C(C)(C)C)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-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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 ZCDDKCMUQMFSAF-LJJUTSELSA-N. The full InChI is InChI=1S/C45H70N8O7S/c1-11-30-25-45(30,39(58)50-61(59,60)51-22-15-16-23-51)48-36(55)32-26-44(42(9,10)43(44)20-17-21-43)27-52(32)38(57)34(40(3,4)5)47-37(56)33(29-18-13-12-14-19-29)46-35(54)31-24-28(2)49-53(31)41(6,7)8/h11,24,29-30,32-34H,1,12-23,25-27H2,2-10H3,(H,46,54)(H,47,56)(H,48,55)(H,50,58)/t30-,32+,33+,34-,44-,45-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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 4.47, 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-[[(2S)-2-[(2-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-cyclohexylacetyl]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 59533304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).