7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C45H77N7O5S — CID 91125762

About 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-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-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 91125762) has the molecular formula C45H77N7O5S and a molecular weight of 828.22 g/mol. Its IUPAC name is 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-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-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 91125762
• Molecular Formula: C45H77N7O5S
• Molecular Weight: 828.22 g/mol
• Exact Mass: 827.57
• IUPAC Name: 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CCC1CC1(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)NSN(CC)CC
• InChI: InChI=1S/C45H77N7O5S/c1-11-31-26-45(31,40(57)49-58-50(12-2)13-3)48-37(54)33-27-44(42(9,10)43(44)23-19-24-43)28-52(33)39(56)35(41(6,7)8)47-38(55)34(30-20-15-14-16-21-30)46-36(53)32-22-17-18-25-51(32)29(4)5/h29-35H,11-28H2,1-10H3,(H,46,53)(H,47,55)(H,48,54)(H,49,57)
• InChIKey: HYVAGPYGVASEIJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 143.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.22
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', '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-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-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-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 91125762) is 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-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-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-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-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CCC1CC1(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)NSN(CC)CC.

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

The InChIKey is HYVAGPYGVASEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H77N7O5S/c1-11-31-26-45(31,40(57)49-58-50(12-2)13-3)48-37(54)33-27-44(42(9,10)43(44)23-19-24-43)28-52(33)39(56)35(41(6,7)8)47-38(55)34(30-20-15-14-16-21-30)46-36(53)32-22-17-18-25-51(32)29(4)5/h29-35H,11-28H2,1-10H3,(H,46,53)(H,47,55)(H,48,54)(H,49,57).

What are the key properties of 7-[2-[[2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-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-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 828.22 g/mol, XLogP of 5.95, 15 rotatable bonds, 4 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-[1-(diethylaminosulfanylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 91125762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).