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

C46H74N4O7S — CID 58363432

About (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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 58363432) has the molecular formula C46H74N4O7S and a molecular weight of 828.19 g/mol. Its IUPAC name is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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: 58363432
• Molecular Formula: C46H74N4O7S
• Molecular Weight: 828.19 g/mol
• Exact Mass: 827.53
• IUPAC Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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: [2H]C1(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]3CCCCN3C(C)C)C3CCCCC3)C(C)(C)C)C(C)(C)C43CCC3)C[C@H]2CC)CC1
• InChI: InChI=1S/C46H74N4O7S/c1-9-31-25-44(31,41(55)48-58(56,57)32-19-20-32)27-37(52)35-26-46(43(7,8)45(46)21-15-22-45)28-50(35)40(54)33(42(4,5)6)24-36(51)38(30-16-11-10-12-17-30)47-39(53)34-18-13-14-23-49(34)29(2)3/h29-35,38H,9-28H2,1-8H3,(H,47,53)(H,48,55)/t31-,33-,34+,35+,38+,44-,46-/m1/s1/i32D
• InChIKey: MWBJLLUABDQLEV-CDVLNNGMSA-N
• XLogP: 6.72
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.19
LogP ≤ 5	6.72
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)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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 58363432) is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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 [2H]C1(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]3CCCCN3C(C)C)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)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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 MWBJLLUABDQLEV-CDVLNNGMSA-N. The full InChI is InChI=1S/C46H74N4O7S/c1-9-31-25-44(31,41(55)48-58(56,57)32-19-20-32)27-37(52)35-26-46(43(7,8)45(46)21-15-22-45)28-50(35)40(54)33(42(4,5)6)24-36(51)38(30-16-11-10-12-17-30)47-39(53)34-18-13-14-23-49(34)29(2)3/h29-35,38H,9-28H2,1-8H3,(H,47,53)(H,48,55)/t31-,33-,34+,35+,38+,44-,46-/m1/s1/i32D.

What are the key properties of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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 828.19 g/mol, XLogP of 6.72, 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)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]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 58363432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).