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

C46H74N4O7S — CID 58363343

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

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 58363343) has the molecular formula C46H74N4O7S and a molecular weight of 827.19 g/mol. Its IUPAC name is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 58363343
• Molecular Formula: C46H74N4O7S
• Molecular Weight: 827.19 g/mol
• Exact Mass: 826.53
• IUPAC Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1C[C@]1(CC(=O)C1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C46H74N4O7S/c1-10-31-25-44(31,40(55)48-58(56,57)43(9)21-22-43)27-36(52)34-26-46(42(7,8)45(46)19-15-20-45)28-50(34)39(54)32(41(4,5)6)24-35(51)37(30-16-12-11-13-17-30)47-38(53)33-18-14-23-49(33)29(2)3/h29-34,37H,10-28H2,1-9H3,(H,47,53)(H,48,55)/t31-,32-,33+,34?,37+,44-,46-/m1/s1
• InChIKey: JNVGQNPGWZWFBH-BMUCNHQXSA-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	827.19
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)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpyrrolidine-2-carboxamide (CID 58363343) is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpyrrolidine-2-carboxamide is CC[C@@H]1C[C@]1(CC(=O)C1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(C)CC1.

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

The InChIKey is JNVGQNPGWZWFBH-BMUCNHQXSA-N. The full InChI is InChI=1S/C46H74N4O7S/c1-10-31-25-44(31,40(55)48-58(56,57)43(9)21-22-43)27-36(52)34-26-46(42(7,8)45(46)19-15-20-45)28-50(34)39(54)32(41(4,5)6)24-35(51)37(30-16-12-11-13-17-30)47-38(53)33-18-14-23-49(33)29(2)3/h29-34,37H,10-28H2,1-9H3,(H,47,53)(H,48,55)/t31-,32-,33+,34?,37+,44-,46-/m1/s1.

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

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 827.19 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)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58363343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).