(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide

C40H48N4O7S — CID 143680850

About (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide

(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide (PubChem CID 143680850) has the molecular formula C40H48N4O7S and a molecular weight of 728.91 g/mol. Its IUPAC name is (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide
• PubChem CID: 143680850
• Molecular Formula: C40H48N4O7S
• Molecular Weight: 728.91 g/mol
• Exact Mass: 728.32
• IUPAC Name: (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@H](Nc1cccc(OC)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H48N4O7S/c1-7-28-23-40(28,37(47)43-52(48,49)32-20-21-32)42-35(45)33-24-39(51-6,29-18-16-27(17-19-29)26-12-9-8-10-13-26)25-44(33)36(46)34(38(2,3)4)41-30-14-11-15-31(22-30)50-5/h7-19,22,28,32-34,41H,1,20-21,23-25H2,2-6H3,(H,42,45)(H,43,47)/t28-,33+,34+,39?,40-/m1/s1
• InChIKey: BLMGPQWGRCCLMA-PYNOPSNQSA-N
• XLogP: 5.00
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.91
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
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-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide (CID 143680850) is (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@H](Nc1cccc(OC)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide?

The InChIKey is BLMGPQWGRCCLMA-PYNOPSNQSA-N. The full InChI is InChI=1S/C40H48N4O7S/c1-7-28-23-40(28,37(47)43-52(48,49)32-20-21-32)42-35(45)33-24-39(51-6,29-18-16-27(17-19-29)26-12-9-8-10-13-26)25-44(33)36(46)34(38(2,3)4)41-30-14-11-15-31(22-30)50-5/h7-19,22,28,32-34,41H,1,20-21,23-25H2,2-6H3,(H,42,45)(H,43,47)/t28-,33+,34+,39?,40-/m1/s1.

What are the key properties of (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide?

(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 728.91 g/mol, XLogP of 5.00, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143680850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).