(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C42H63N7O7S — CID 89404456

About (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 89404456) has the molecular formula C42H63N7O7S and a molecular weight of 810.07 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 89404456
• Molecular Formula: C42H63N7O7S
• Molecular Weight: 810.07 g/mol
• Exact Mass: 809.45
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-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(NC(=O)c1cccnc1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC
• InChI: InChI=1S/C42H63N7O7S/c1-9-29-23-42(29,37(54)47-57(55,56)48(10-2)11-3)46-34(51)30-24-41(39(7,8)40(41)20-16-21-40)26-49(30)36(53)32(38(4,5)6)45-35(52)31(27-17-13-12-14-18-27)44-33(50)28-19-15-22-43-25-28/h9,15,19,22,25,27,29-32H,1,10-14,16-18,20-21,23-24,26H2,2-8H3,(H,44,50)(H,45,52)(H,46,51)(H,47,54)/t29-,30+,31?,32-,41-,42-/m1/s1
• InChIKey: QEMNKQONZNHMNM-YHLSAUALSA-N
• XLogP: 3.85
• TPSA: 186.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.07
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 89404456) is (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-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(NC(=O)c1cccnc1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is QEMNKQONZNHMNM-YHLSAUALSA-N. The full InChI is InChI=1S/C42H63N7O7S/c1-9-29-23-42(29,37(54)47-57(55,56)48(10-2)11-3)46-34(51)30-24-41(39(7,8)40(41)20-16-21-40)26-49(30)36(53)32(38(4,5)6)45-35(52)31(27-17-13-12-14-18-27)44-33(50)28-19-15-22-43-25-28/h9,15,19,22,25,27,29-32H,1,10-14,16-18,20-21,23-24,26H2,2-8H3,(H,44,50)(H,45,52)(H,46,51)(H,47,54)/t29-,30+,31?,32-,41-,42-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 810.07 g/mol, XLogP of 3.85, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(pyridine-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 89404456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).