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

C43H66N8O7S — CID 59533236

About (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-[[(2S)-2-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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 59533236) has the molecular formula C43H66N8O7S and a molecular weight of 839.12 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-[[(2S)-2-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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: 59533236
• Molecular Formula: C43H66N8O7S
• Molecular Weight: 839.12 g/mol
• Exact Mass: 838.48
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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@@H](NC(=O)c1cc(C)nn1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C43H66N8O7S/c1-9-29-24-43(29,38(56)48-59(57,58)49-21-14-15-22-49)46-35(53)31-25-42(40(7,8)41(42)19-16-20-41)26-50(31)37(55)33(39(4,5)6)45-36(54)32(28-17-12-11-13-18-28)44-34(52)30-23-27(3)47-51(30)10-2/h9,23,28-29,31-33H,1,10-22,24-26H2,2-8H3,(H,44,52)(H,45,54)(H,46,53)(H,48,56)/t29-,31+,32+,33-,42-,43-/m1/s1
• InChIKey: SFKSPKKZUGZHGG-YFMYYKHXSA-N
• XLogP: 3.74
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.12
LogP ≤ 5	3.74
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-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-[[(2S)-2-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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 59533236) is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-[[(2S)-2-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-[[(2S)-2-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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@@H](NC(=O)c1cc(C)nn1CC)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-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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 SFKSPKKZUGZHGG-YFMYYKHXSA-N. The full InChI is InChI=1S/C43H66N8O7S/c1-9-29-24-43(29,38(56)48-59(57,58)49-21-14-15-22-49)46-35(53)31-25-42(40(7,8)41(42)19-16-20-41)26-50(31)37(55)33(39(4,5)6)45-36(54)32(28-17-12-11-13-18-28)44-34(52)30-23-27(3)47-51(30)10-2/h9,23,28-29,31-33H,1,10-22,24-26H2,2-8H3,(H,44,52)(H,45,54)(H,46,53)(H,48,56)/t29-,31+,32+,33-,42-,43-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-[[(2S)-2-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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 839.12 g/mol, XLogP of 3.74, 13 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-cyclohexyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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 59533236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).