(2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide

C46H73N5O7S — CID 147478366

About (2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide

(2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide (PubChem CID 147478366) has the molecular formula C46H73N5O7S and a molecular weight of 840.18 g/mol. Its IUPAC name is (2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide
• PubChem CID: 147478366
• Molecular Formula: C46H73N5O7S
• Molecular Weight: 840.18 g/mol
• Exact Mass: 839.52
• IUPAC Name: (2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1(C)CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C46H73N5O7S/c1-9-31-27-44(31,40(56)48-59(57,58)50-24-14-15-25-50)29-36(53)34-28-46(42(6,7)45(46)21-17-22-45)30-51(34)39(55)32(41(3,4)5)26-35(52)37(43(8)19-12-11-13-20-43)47-38(54)33-18-16-23-49(33)10-2/h9,31-34,37H,1,10-30H2,2-8H3,(H,47,54)(H,48,56)/t31-,32-,33+,34+,37-,44-,46-/m1/s1
• InChIKey: FDDCEBIQHIWLEO-KFRJYGTNSA-N
• XLogP: 5.95
• TPSA: 153.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.18
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide (CID 147478366) is (2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1(C)CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1.

What is the InChIKey of (2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide?

The InChIKey is FDDCEBIQHIWLEO-KFRJYGTNSA-N. The full InChI is InChI=1S/C46H73N5O7S/c1-9-31-27-44(31,40(56)48-59(57,58)50-24-14-15-25-50)29-36(53)34-28-46(42(6,7)45(46)21-17-22-45)30-51(34)39(55)32(41(3,4)5)26-35(52)37(43(8)19-12-11-13-20-43)47-38(54)33-18-16-23-49(33)10-2/h9,31-34,37H,1,10-30H2,2-8H3,(H,47,54)(H,48,56)/t31-,32-,33+,34+,37-,44-,46-/m1/s1.

What are the key properties of (2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide?

(2S)-N-[(1S,4S)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide has a molecular weight of 840.18 g/mol, XLogP of 5.95, 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)-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-1-(1-methylcyclohexyl)-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 147478366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).