(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C39H47N5O9S — CID 5277200

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 5277200) has the molecular formula C39H47N5O9S and a molecular weight of 761.90 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 5277200
• Molecular Formula: C39H47N5O9S
• Molecular Weight: 761.90 g/mol
• Exact Mass: 761.31
• IUPAC Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)COC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H47N5O9S/c1-7-24-20-39(24,37(48)43-54(49,50)27-14-15-27)42-35(46)31-18-26(21-44(31)36(47)34(38(2,3)4)41-33(45)22-51-5)53-32-19-29(23-11-9-8-10-12-23)40-30-17-25(52-6)13-16-28(30)32/h7-13,16-17,19,24,26-27,31,34H,1,14-15,18,20-22H2,2-6H3,(H,41,45)(H,42,46)(H,43,48)/t24-,26-,31+,34-,39-/m1/s1
• InChIKey: XTJVVXBXCUIBPW-XTDSUICASA-N
• XLogP: 3.11
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.90
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 5277200) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)COC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is XTJVVXBXCUIBPW-XTDSUICASA-N. The full InChI is InChI=1S/C39H47N5O9S/c1-7-24-20-39(24,37(48)43-54(49,50)27-14-15-27)42-35(46)31-18-26(21-44(31)36(47)34(38(2,3)4)41-33(45)22-51-5)53-32-19-29(23-11-9-8-10-12-23)40-30-17-25(52-6)13-16-28(30)32/h7-13,16-17,19,24,26-27,31,34H,1,14-15,18,20-22H2,2-6H3,(H,41,45)(H,42,46)(H,43,48)/t24-,26-,31+,34-,39-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 761.90 g/mol, XLogP of 3.11, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 5277200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).