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

C158H184F4N16O26S4 — CID 162167612

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

bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-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 162167612) has the molecular formula C158H184F4N16O26S4 and a molecular weight of 2927.56 g/mol. Its IUPAC name is bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-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: bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-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: 162167612
• Molecular Formula: C158H184F4N16O26S4
• Molecular Weight: 2927.56 g/mol
• Exact Mass: 2925.24
• IUPAC Name: bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-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]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](Nc1cccc(OC)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@H](Nc1ccc(F)c(F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@H](Nc1ccc(F)c(F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@H](Nc1cccc(OC)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/2C40H48N4O7S.2C39H44F2N4O6S/c2*1-7-28-23-40(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;2*1-6-26-21-39(26,36(48)44-52(49,50)29-17-18-29)43-34(46)32-22-38(51-5,27-14-12-25(13-15-27)24-10-8-7-9-11-24)23-45(32)35(47)33(37(2,3)4)42-28-16-19-30(40)31(41)20-28/h2*7-19,22,28,32-34,41H,1,20-21,23-25H2,2-6H3,(H,42,45)(H,43,47);2*6-16,19-20,26,29,32-33,42H,1,17-18,21-23H2,2-5H3,(H,43,46)(H,44,48)/t28-,33+,34+,39+,40-;28-,33+,34-,39+,40-;2*26-,32+,33+,38+,39-/m1111/s1
• InChIKey: ZNIQCKKZBDPKAZ-IZUYVLJGSA-N
• XLogP: 20.54
• TPSA: 554.10 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 50
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2927.56
LogP ≤ 5	20.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-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 bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide (CID 162167612) is bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-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 bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-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 bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-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]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](Nc1cccc(OC)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@H](Nc1ccc(F)c(F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@H](Nc1ccc(F)c(F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](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 bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-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 ZNIQCKKZBDPKAZ-IZUYVLJGSA-N. The full InChI is InChI=1S/2C40H48N4O7S.2C39H44F2N4O6S/c2*1-7-28-23-40(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;2*1-6-26-21-39(26,36(48)44-52(49,50)29-17-18-29)43-34(46)32-22-38(51-5,27-14-12-25(13-15-27)24-10-8-7-9-11-24)23-45(32)35(47)33(37(2,3)4)42-28-16-19-30(40)31(41)20-28/h2*7-19,22,28,32-34,41H,1,20-21,23-25H2,2-6H3,(H,42,45)(H,43,47);2*6-16,19-20,26,29,32-33,42H,1,17-18,21-23H2,2-5H3,(H,43,46)(H,44,48)/t28-,33+,34+,39+,40-;28-,33+,34-,39+,40-;2*26-,32+,33+,38+,39-/m1111/s1.

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

bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-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 2927.56 g/mol, XLogP of 20.54, 50 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-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 162167612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).