(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide

C48H78N4O7S — CID 58363255

About (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 58363255) has the molecular formula C48H78N4O7S and a molecular weight of 855.24 g/mol. Its IUPAC name is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 58363255
• Molecular Formula: C48H78N4O7S
• Molecular Weight: 855.24 g/mol
• Exact Mass: 854.56
• IUPAC Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(C)CCC1
• InChI: InChI=1S/C48H78N4O7S/c1-10-33-27-46(33,42(57)50-60(58,59)45(9)21-16-22-45)29-38(54)36-28-48(44(7,8)47(48)23-17-24-47)30-52(36)41(56)34(43(4,5)6)26-37(53)39(32-18-12-11-13-19-32)49-40(55)35-20-14-15-25-51(35)31(2)3/h31-36,39H,10-30H2,1-9H3,(H,49,55)(H,50,57)/t33-,34-,35+,36+,39+,46-,48-/m1/s1
• InChIKey: NOYHLWPSRKZACZ-CGGNIKLOSA-N
• XLogP: 7.50
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.24
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide (CID 58363255) is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(C)CCC1.

What is the InChIKey of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is NOYHLWPSRKZACZ-CGGNIKLOSA-N. The full InChI is InChI=1S/C48H78N4O7S/c1-10-33-27-46(33,42(57)50-60(58,59)45(9)21-16-22-45)29-38(54)36-28-48(44(7,8)47(48)23-17-24-47)30-52(36)41(56)34(43(4,5)6)26-37(53)39(32-18-12-11-13-19-32)49-40(55)35-20-14-15-25-51(35)31(2)3/h31-36,39H,10-30H2,1-9H3,(H,49,55)(H,50,57)/t33-,34-,35+,36+,39+,46-,48-/m1/s1.

What are the key properties of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 855.24 g/mol, XLogP of 7.50, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclobutyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 58363255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).