(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide

C36H38N4O8S — CID 159250155

About (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide

(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide (PubChem CID 159250155) has the molecular formula C36H38N4O8S and a molecular weight of 686.79 g/mol. Its IUPAC name is (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide
• PubChem CID: 159250155
• Molecular Formula: C36H38N4O8S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.24
• IUPAC Name: (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)CCC(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
• InChI: InChI=1S/C36H38N4O8S/c1-4-23-20-36(23,35(44)39-49(45,46)27-13-14-27)38-34(43)31-18-26(21-40(31)33(42)16-11-24(41)5-2)48-32-19-29(22-9-7-6-8-10-22)37-30-17-25(47-3)12-15-28(30)32/h4-10,12,15,17,19,23,26-27,31H,1-2,11,13-14,16,18,20-21H2,3H3,(H,38,43)(H,39,44)/t23-,26?,31+,36-/m1/s1
• InChIKey: XPSHWVMDRGIKPR-QTJOEBBLSA-N
• XLogP: 3.46
• TPSA: 161.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide (CID 159250155) is (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide is C=CC(=O)CCC(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.

What is the InChIKey of (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide?

The InChIKey is XPSHWVMDRGIKPR-QTJOEBBLSA-N. The full InChI is InChI=1S/C36H38N4O8S/c1-4-23-20-36(23,35(44)39-49(45,46)27-13-14-27)38-34(43)31-18-26(21-40(31)33(42)16-11-24(41)5-2)48-32-19-29(22-9-7-6-8-10-22)37-30-17-25(47-3)12-15-28(30)32/h4-10,12,15,17,19,23,26-27,31H,1-2,11,13-14,16,18,20-21H2,3H3,(H,38,43)(H,39,44)/t23-,26?,31+,36-/m1/s1.

What are the key properties of (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide?

(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide has a molecular weight of 686.79 g/mol, XLogP of 3.46, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 159250155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).