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

C40H47N5O9S — CID 142158339

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

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3-[(2-methoxyacetyl)amino]-4,4-dimethylpent-2-enoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 142158339) has the molecular formula C40H47N5O9S and a molecular weight of 773.91 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3-[(2-methoxyacetyl)amino]-4,4-dimethylpent-2-enoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3-[(2-methoxyacetyl)amino]-4,4-dimethylpent-2-enoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 142158339
• Molecular Formula: C40H47N5O9S
• Molecular Weight: 773.91 g/mol
• Exact Mass: 773.31
• IUPAC Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3-[(2-methoxyacetyl)amino]-4,4-dimethylpent-2-enoyl]-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=C(NC(=O)COC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H47N5O9S/c1-7-25-21-40(25,38(49)44-55(50,51)28-14-15-28)43-37(48)32-18-27(22-45(32)36(47)20-34(39(2,3)4)42-35(46)23-52-5)54-33-19-30(24-11-9-8-10-12-24)41-31-17-26(53-6)13-16-29(31)33/h7-13,16-17,19-20,25,27-28,32H,1,14-15,18,21-23H2,2-6H3,(H,42,46)(H,43,48)(H,44,49)/t25-,27-,32+,40-/m1/s1
• InChIKey: QOYPCDDZDVDENT-XKLLVBPISA-N
• XLogP: 3.62
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.91
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3-[(2-methoxyacetyl)amino]-4,4-dimethylpent-2-enoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 142158339) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3-[(2-methoxyacetyl)amino]-4,4-dimethylpent-2-enoyl]-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-[3-[(2-methoxyacetyl)amino]-4,4-dimethylpent-2-enoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3-[(2-methoxyacetyl)amino]-4,4-dimethylpent-2-enoyl]-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=C(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-[3-[(2-methoxyacetyl)amino]-4,4-dimethylpent-2-enoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is QOYPCDDZDVDENT-XKLLVBPISA-N. The full InChI is InChI=1S/C40H47N5O9S/c1-7-25-21-40(25,38(49)44-55(50,51)28-14-15-28)43-37(48)32-18-27(22-45(32)36(47)20-34(39(2,3)4)42-35(46)23-52-5)54-33-19-30(24-11-9-8-10-12-24)41-31-17-26(53-6)13-16-29(31)33/h7-13,16-17,19-20,25,27-28,32H,1,14-15,18,21-23H2,2-6H3,(H,42,46)(H,43,48)(H,44,49)/t25-,27-,32+,40-/m1/s1.

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

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3-[(2-methoxyacetyl)amino]-4,4-dimethylpent-2-enoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 773.91 g/mol, XLogP of 3.62, 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-[3-[(2-methoxyacetyl)amino]-4,4-dimethylpent-2-enoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 142158339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).