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

C48H78N4O7S — CID 58363274

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

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide (PubChem CID 58363274) 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-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide
• PubChem CID: 58363274
• 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-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide
• SMILES: CCCC1(S(=O)(=O)NC(=O)[C@@]2(CC(=O)[C@@H]3C[C@@]4(CN3C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]3CCCCN3CC)C3CCCCC3)C(C)(C)C)C(C)(C)C43CCC3)C[C@H]2CC)CC1
• InChI: InChI=1S/C48H78N4O7S/c1-9-21-45(24-25-45)60(58,59)50-42(57)46(28-33(46)10-2)30-38(54)36-29-48(44(7,8)47(48)22-17-23-47)31-52(36)41(56)34(43(4,5)6)27-37(53)39(32-18-13-12-14-19-32)49-40(55)35-20-15-16-26-51(35)11-3/h32-36,39H,9-31H2,1-8H3,(H,49,55)(H,50,57)/t33-,34-,35+,36+,39+,46-,48-/m1/s1
• InChIKey: OFOABAAMSLOKON-CGGNIKLOSA-N
• XLogP: 7.50
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• 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-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide (CID 58363274) is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-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-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide is CCCC1(S(=O)(=O)NC(=O)[C@@]2(CC(=O)[C@@H]3C[C@@]4(CN3C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]3CCCCN3CC)C3CCCCC3)C(C)(C)C)C(C)(C)C43CCC3)C[C@H]2CC)CC1.

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

The InChIKey is OFOABAAMSLOKON-CGGNIKLOSA-N. The full InChI is InChI=1S/C48H78N4O7S/c1-9-21-45(24-25-45)60(58,59)50-42(57)46(28-33(46)10-2)30-38(54)36-29-48(44(7,8)47(48)22-17-23-47)31-52(36)41(56)34(43(4,5)6)27-37(53)39(32-18-13-12-14-19-32)49-40(55)35-20-15-16-26-51(35)11-3/h32-36,39H,9-31H2,1-8H3,(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-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide?

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide has a molecular weight of 855.24 g/mol, XLogP of 7.50, 17 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-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide is sourced from PubChem (CID 58363274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).