(2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide

C36H34IN5O8S — CID 89121820

About (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 89121820) has the molecular formula C36H34IN5O8S and a molecular weight of 823.67 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 89121820
• Molecular Formula: C36H34IN5O8S
• Molecular Weight: 823.67 g/mol
• Exact Mass: 823.12
• IUPAC Name: (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)NCC(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CC1I
• InChI: InChI=1S/C36H34IN5O8S/c1-3-32(43)38-20-33(44)42-21-24(50-30-18-27(22-10-6-4-7-11-22)39-28-16-23(49-2)14-15-26(28)30)17-29(42)34(45)40-36(19-31(36)37)35(46)41-51(47,48)25-12-8-5-9-13-25/h3-16,18,24,29,31H,1,17,19-21H2,2H3,(H,38,43)(H,40,45)(H,41,46)/t24-,29+,31?,36-/m1/s1
• InChIKey: FUNSBHYBLVEKJB-OSOWTMGQSA-N
• XLogP: 3.13
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	823.67
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide (CID 89121820) is (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide is C=CC(=O)NCC(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CC1I.

What is the InChIKey of (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is FUNSBHYBLVEKJB-OSOWTMGQSA-N. The full InChI is InChI=1S/C36H34IN5O8S/c1-3-32(43)38-20-33(44)42-21-24(50-30-18-27(22-10-6-4-7-11-22)39-28-16-23(49-2)14-15-26(28)30)17-29(42)34(45)40-36(19-31(36)37)35(46)41-51(47,48)25-12-8-5-9-13-25/h3-16,18,24,29,31H,1,17,19-21H2,2H3,(H,38,43)(H,40,45)(H,41,46)/t24-,29+,31?,36-/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 823.67 g/mol, XLogP of 3.13, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-(benzenesulfonylcarbamoyl)-2-iodocyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89121820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).