(2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide

C46H57N5O9S — CID 161285367

About (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 161285367) has the molecular formula C46H57N5O9S and a molecular weight of 856.05 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 161285367
• Molecular Formula: C46H57N5O9S
• Molecular Weight: 856.05 g/mol
• Exact Mass: 855.39
• IUPAC Name: (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC[C@H]1C(=O)N(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C46H57N5O9S/c1-8-29-25-46(29,44(56)48-61(57,58)32-17-18-32)26-39(52)38-22-31(60-40-24-35(28-13-10-9-11-14-28)47-36-21-30(59-7)16-19-33(36)40)27-51(38)42(54)34(45(2,3)4)23-41(53)50-20-12-15-37(50)43(55)49(5)6/h8-11,13-14,16,19,21,24,29,31-32,34,37-38H,1,12,15,17-18,20,22-23,25-27H2,2-7H3,(H,48,56)/t29-,31-,34-,37+,38+,46-/m1/s1
• InChIKey: VFQIFVGQSQGEAE-JKXPEOKWSA-N
• XLogP: 5.15
• TPSA: 172.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.05
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 161285367) is (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC[C@H]1C(=O)N(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is VFQIFVGQSQGEAE-JKXPEOKWSA-N. The full InChI is InChI=1S/C46H57N5O9S/c1-8-29-25-46(29,44(56)48-61(57,58)32-17-18-32)26-39(52)38-22-31(60-40-24-35(28-13-10-9-11-14-28)47-36-21-30(59-7)16-19-33(36)40)27-51(38)42(54)34(45(2,3)4)23-41(53)50-20-12-15-37(50)43(55)49(5)6/h8-11,13-14,16,19,21,24,29,31-32,34,37-38H,1,12,15,17-18,20,22-23,25-27H2,2-7H3,(H,48,56)/t29-,31-,34-,37+,38+,46-/m1/s1.

What are the key properties of (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?

(2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 856.05 g/mol, XLogP of 5.15, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 161285367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).