7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C46H76N8O6S — CID 123194202

About 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 123194202) has the molecular formula C46H76N8O6S and a molecular weight of 869.23 g/mol. Its IUPAC name is 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 123194202
• Molecular Formula: C46H76N8O6S
• Molecular Weight: 869.23 g/mol
• Exact Mass: 868.56
• IUPAC Name: 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: [H]/N=C/C1(CC)CC1(NC(=O)C1CC2(CN1C(=O)C(NC(=O)C(NC(=O)C1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)N1CCCC1
• InChI: InChI=1S/C46H76N8O6S/c1-9-43(28-47)27-46(43,40(59)51-61(60)52-23-15-16-24-52)50-37(56)33-26-45(42(7,8)44(45)21-17-22-44)29-54(33)39(58)35(41(4,5)6)49-38(57)34(31-18-11-10-12-19-31)48-36(55)32-20-13-14-25-53(32)30(2)3/h28,30-35,47H,9-27,29H2,1-8H3,(H,48,55)(H,49,57)(H,50,56)(H,51,59)/b47-28+
• InChIKey: JIXKTIVTTYLURU-DIPIWMKSSA-N
• XLogP: 4.74
• TPSA: 184.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	869.23
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 123194202) is 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is [H]/N=C/C1(CC)CC1(NC(=O)C1CC2(CN1C(=O)C(NC(=O)C(NC(=O)C1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)N1CCCC1.

What is the InChIKey of 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is JIXKTIVTTYLURU-DIPIWMKSSA-N. The full InChI is InChI=1S/C46H76N8O6S/c1-9-43(28-47)27-46(43,40(59)51-61(60)52-23-15-16-24-52)50-37(56)33-26-45(42(7,8)44(45)21-17-22-44)29-54(33)39(58)35(41(4,5)6)49-38(57)34(31-18-11-10-12-19-31)48-36(55)32-20-13-14-25-53(32)30(2)3/h28,30-35,47H,9-27,29H2,1-8H3,(H,48,55)(H,49,57)(H,50,56)(H,51,59)/b47-28+.

What are the key properties of 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 869.23 g/mol, XLogP of 4.74, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-ethyl-2-methanimidoyl-1-(pyrrolidin-1-ylsulfinylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 123194202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).