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

C43H40ClN5O8S — CID 68612909

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

(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[[(2R)-2-chloro-2-phenylacetyl]amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 68612909) has the molecular formula C43H40ClN5O8S and a molecular weight of 822.34 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[[(2R)-2-chloro-2-phenylacetyl]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-[[(2R)-2-chloro-2-phenylacetyl]amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 68612909
• Molecular Formula: C43H40ClN5O8S
• Molecular Weight: 822.34 g/mol
• Exact Mass: 821.23
• IUPAC Name: (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[[(2R)-2-chloro-2-phenylacetyl]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)[C@H](Cl)c1ccccc1)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C43H40ClN5O8S/c1-3-29-24-43(29,42(53)48-58(54,55)32-17-11-6-12-18-32)47-40(51)36-22-31(26-49(36)38(50)25-45-41(52)39(44)28-15-9-5-10-16-28)57-37-23-34(27-13-7-4-8-14-27)46-35-21-30(56-2)19-20-33(35)37/h3-21,23,29,31,36,39H,1,22,24-26H2,2H3,(H,45,52)(H,47,51)(H,48,53)/t29-,31-,36+,39-,43-/m1/s1
• InChIKey: GYZUNYPCKZSQSI-OHUZMVLJSA-N
• XLogP: 4.92
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	822.34
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[[(2R)-2-chloro-2-phenylacetyl]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-[[(2R)-2-chloro-2-phenylacetyl]amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 68612909) is (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[[(2R)-2-chloro-2-phenylacetyl]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-[[(2R)-2-chloro-2-phenylacetyl]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-[[(2R)-2-chloro-2-phenylacetyl]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)[C@H](Cl)c1ccccc1)C(=O)NS(=O)(=O)c1ccccc1.

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

The InChIKey is GYZUNYPCKZSQSI-OHUZMVLJSA-N. The full InChI is InChI=1S/C43H40ClN5O8S/c1-3-29-24-43(29,42(53)48-58(54,55)32-17-11-6-12-18-32)47-40(51)36-22-31(26-49(36)38(50)25-45-41(52)39(44)28-15-9-5-10-16-28)57-37-23-34(27-13-7-4-8-14-27)46-35-21-30(56-2)19-20-33(35)37/h3-21,23,29,31,36,39H,1,22,24-26H2,2H3,(H,45,52)(H,47,51)(H,48,53)/t29-,31-,36+,39-,43-/m1/s1.

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

(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[[(2R)-2-chloro-2-phenylacetyl]amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 822.34 g/mol, XLogP of 4.92, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[[(2R)-2-chloro-2-phenylacetyl]amino]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 68612909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).