(5R,8S)-7-[(2S)-2-[[(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-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 59533334

About (5R,8S)-7-[(2S)-2-[[(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-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-[(3-tert-butyl-1-methylpyrazole-5-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 59533334) 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-[(3-tert-butyl-1-methylpyrazole-5-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-[(3-tert-butyl-1-methylpyrazole-5-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: 59533334
• Molecular Formula: C45H70N8O7S
• Molecular Weight: 867.17 g/mol
• Exact Mass: 866.51
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-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(C)(C)C)nn1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C45H70N8O7S/c1-11-29-25-45(29,39(58)50-61(59,60)52-22-15-16-23-52)48-36(55)31-26-44(42(8,9)43(44)20-17-21-43)27-53(31)38(57)34(41(5,6)7)47-37(56)33(28-18-13-12-14-19-28)46-35(54)30-24-32(40(2,3)4)49-51(30)10/h11,24,28-29,31,33-34H,1,12-23,25-27H2,2-10H3,(H,46,54)(H,47,56)(H,48,55)(H,50,58)/t29-,31+,33+,34-,44-,45-/m1/s1
• InChIKey: UINMWOYMKDJTCK-UPJBKZOTSA-N
• XLogP: 4.24
• 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	4.24
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-[(3-tert-butyl-1-methylpyrazole-5-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-[(3-tert-butyl-1-methylpyrazole-5-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 59533334) is (5R,8S)-7-[(2S)-2-[[(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-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-[(3-tert-butyl-1-methylpyrazole-5-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-[(3-tert-butyl-1-methylpyrazole-5-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(C)(C)C)nn1C)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-[(3-tert-butyl-1-methylpyrazole-5-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 UINMWOYMKDJTCK-UPJBKZOTSA-N. The full InChI is InChI=1S/C45H70N8O7S/c1-11-29-25-45(29,39(58)50-61(59,60)52-22-15-16-23-52)48-36(55)31-26-44(42(8,9)43(44)20-17-21-43)27-53(31)38(57)34(41(5,6)7)47-37(56)33(28-18-13-12-14-19-28)46-35(54)30-24-32(40(2,3)4)49-51(30)10/h11,24,28-29,31,33-34H,1,12-23,25-27H2,2-10H3,(H,46,54)(H,47,56)(H,48,55)(H,50,58)/t29-,31+,33+,34-,44-,45-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-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-[(3-tert-butyl-1-methylpyrazole-5-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 4.24, 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-[(3-tert-butyl-1-methylpyrazole-5-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 59533334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).