2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide

C47H72N6O7S — CID 147873125

About 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide

2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide (PubChem CID 147873125) has the molecular formula C47H72N6O7S and a molecular weight of 865.19 g/mol. Its IUPAC name is 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 147873125
• Molecular Formula: C47H72N6O7S
• Molecular Weight: 865.19 g/mol
• Exact Mass: 864.52
• IUPAC Name: 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=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/C47H72N6O7S/c1-11-32-26-45(32,41(58)50-61(59,60)51-22-15-16-23-51)28-37(55)35-27-47(44(9,10)46(47)20-17-21-46)29-52(35)40(57)33(42(3,4)5)25-36(54)38(31-18-13-12-14-19-31)48-39(56)34-24-30(2)49-53(34)43(6,7)8/h11,24,31-33,35,38H,1,12-23,25-29H2,2-10H3,(H,48,56)(H,50,58)/t32-,33-,35+,38+,45-,47-/m1/s1
• InChIKey: HYZMNWLKHNTMRG-LRDOTDDLSA-N
• XLogP: 6.65
• TPSA: 167.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.19
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
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 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide (CID 147873125) is 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=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 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is HYZMNWLKHNTMRG-LRDOTDDLSA-N. The full InChI is InChI=1S/C47H72N6O7S/c1-11-32-26-45(32,41(58)50-61(59,60)51-22-15-16-23-51)28-37(55)35-27-47(44(9,10)46(47)20-17-21-46)29-52(35)40(57)33(42(3,4)5)25-36(54)38(31-18-13-12-14-19-31)48-39(56)34-24-30(2)49-53(34)43(6,7)8/h11,24,31-33,35,38H,1,12-23,25-29H2,2-10H3,(H,48,56)(H,50,58)/t32-,33-,35+,38+,45-,47-/m1/s1.

What are the key properties of 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide?

2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 865.19 g/mol, XLogP of 6.65, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 147873125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).