(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C43H53N5O8S — CID 59450691

About (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 59450691) has the molecular formula C43H53N5O8S and a molecular weight of 799.99 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 59450691
• Molecular Formula: C43H53N5O8S
• Molecular Weight: 799.99 g/mol
• Exact Mass: 799.36
• IUPAC Name: (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28?,30-,33?,36+,43-/m1/s1
• InChIKey: MHFMTUBUVQZIRE-TXKZASIFSA-N
• XLogP: 4.99
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.99
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 59450691) is (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is MHFMTUBUVQZIRE-TXKZASIFSA-N. The full InChI is InChI=1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28?,30-,33?,36+,43-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 799.99 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59450691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).