(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-2-oxo-1-phenylhexyl]-1-ethylpyrrolidine-2-carboxamide

C45H65N5O7S — CID 146837580

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-2-oxo-1-phenylhexyl]-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-2-oxo-1-phenylhexyl]-1-ethylpyrrolidine-2-carboxamide (PubChem CID 146837580) has the molecular formula C45H65N5O7S and a molecular weight of 820.11 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-2-oxo-1-phenylhexyl]-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-2-oxo-1-phenylhexyl]-1-ethylpyrrolidine-2-carboxamide
• PubChem CID: 146837580
• Molecular Formula: C45H65N5O7S
• Molecular Weight: 820.11 g/mol
• Exact Mass: 819.46
• 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-2-oxo-1-phenylhexyl]-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)c1ccccc1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C45H65N5O7S/c1-8-31-26-43(31,40(55)47-58(56,57)49-23-13-14-24-49)28-36(52)34-27-45(42(6,7)44(45)20-16-21-44)29-50(34)39(54)32(41(3,4)5)25-35(51)37(30-17-11-10-12-18-30)46-38(53)33-19-15-22-48(33)9-2/h8,10-12,17-18,31-34,37H,1,9,13-16,19-29H2,2-7H3,(H,46,53)(H,47,55)/t31-,32-,33+,34+,37+,43-,45-/m1/s1
• InChIKey: SFKJTEVCGRBAEK-YNULAULQSA-N
• XLogP: 5.36
• TPSA: 153.27 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	820.11
LogP ≤ 5	5.36
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-2-oxo-1-phenylhexyl]-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-2-oxo-1-phenylhexyl]-1-ethylpyrrolidine-2-carboxamide (CID 146837580) 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-2-oxo-1-phenylhexyl]-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-2-oxo-1-phenylhexyl]-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-2-oxo-1-phenylhexyl]-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)c1ccccc1)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-2-oxo-1-phenylhexyl]-1-ethylpyrrolidine-2-carboxamide?

The InChIKey is SFKJTEVCGRBAEK-YNULAULQSA-N. The full InChI is InChI=1S/C45H65N5O7S/c1-8-31-26-43(31,40(55)47-58(56,57)49-23-13-14-24-49)28-36(52)34-27-45(42(6,7)44(45)20-16-21-44)29-50(34)39(54)32(41(3,4)5)25-35(51)37(30-17-11-10-12-18-30)46-38(53)33-19-15-22-48(33)9-2/h8,10-12,17-18,31-34,37H,1,9,13-16,19-29H2,2-7H3,(H,46,53)(H,47,55)/t31-,32-,33+,34+,37+,43-,45-/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-2-oxo-1-phenylhexyl]-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-2-oxo-1-phenylhexyl]-1-ethylpyrrolidine-2-carboxamide has a molecular weight of 820.11 g/mol, XLogP of 5.36, 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-2-oxo-1-phenylhexyl]-1-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 146837580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).