N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C48H55N5O8S — CID 20773641

About N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 20773641) has the molecular formula C48H55N5O8S and a molecular weight of 862.06 g/mol. Its IUPAC name is N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 20773641
• Molecular Formula: C48H55N5O8S
• Molecular Weight: 862.06 g/mol
• Exact Mass: 861.38
• IUPAC Name: N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)CC1CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
• InChI: InChI=1S/C48H55N5O8S/c1-6-33-28-48(33,45(57)52-62(58,59)47(21-22-47)27-31-13-9-7-10-14-31)51-43(55)39-25-35(29-53(39)44(56)42(46(2,3)4)50-41(54)23-30-17-18-30)61-40-26-37(32-15-11-8-12-16-32)49-38-24-34(60-5)19-20-36(38)40/h6-16,19-20,24,26,30,33,35,39,42H,1,17-18,21-23,25,27-29H2,2-5H3,(H,50,54)(H,51,55)(H,52,57)
• InChIKey: MJVQOOWTODOLOG-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.06
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
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 N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 20773641) is N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)CC1CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1.

What is the InChIKey of N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is MJVQOOWTODOLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N5O8S/c1-6-33-28-48(33,45(57)52-62(58,59)47(21-22-47)27-31-13-9-7-10-14-31)51-43(55)39-25-35(29-53(39)44(56)42(46(2,3)4)50-41(54)23-30-17-18-30)61-40-26-37(32-15-11-8-12-16-32)49-38-24-34(60-5)19-20-36(38)40/h6-16,19-20,24,26,30,33,35,39,42H,1,17-18,21-23,25,27-29H2,2-5H3,(H,50,54)(H,51,55)(H,52,57).

What are the key properties of N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 862.06 g/mol, XLogP of 5.87, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]-1-[2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 20773641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).