(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C42H37FN6O10S — CID 58001474

About (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 58001474) has the molecular formula C42H37FN6O10S and a molecular weight of 836.86 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 58001474
• Molecular Formula: C42H37FN6O10S
• Molecular Weight: 836.86 g/mol
• Exact Mass: 836.23
• IUPAC Name: (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-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)CNC(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C42H37FN6O10S/c1-3-26-22-42(26,41(53)47-60(56,57)30-12-8-5-9-13-30)46-40(52)36-20-29(24-48(36)38(50)23-44-39(51)31-16-14-27(49(54)55)18-33(31)43)59-37-21-34(25-10-6-4-7-11-25)45-35-19-28(58-2)15-17-32(35)37/h3-19,21,26,29,36H,1,20,22-24H2,2H3,(H,44,51)(H,46,52)(H,47,53)/t26-,29-,36+,42-/m1/s1
• InChIKey: STGVKOMJVVNEPF-JIHBADASSA-N
• XLogP: 4.30
• TPSA: 216.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.86
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 58001474) is (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-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)CNC(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is STGVKOMJVVNEPF-JIHBADASSA-N. The full InChI is InChI=1S/C42H37FN6O10S/c1-3-26-22-42(26,41(53)47-60(56,57)30-12-8-5-9-13-30)46-40(52)36-20-29(24-48(36)38(50)23-44-39(51)31-16-14-27(49(54)55)18-33(31)43)59-37-21-34(25-10-6-4-7-11-25)45-35-19-28(58-2)15-17-32(35)37/h3-19,21,26,29,36H,1,20,22-24H2,2H3,(H,44,51)(H,46,52)(H,47,53)/t26-,29-,36+,42-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 836.86 g/mol, XLogP of 4.30, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(2-fluoro-4-nitrobenzoyl)amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58001474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).