[1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C41H50N6O10S — CID 154500432

About [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 154500432) has the molecular formula C41H50N6O10S and a molecular weight of 818.95 g/mol. Its IUPAC name is [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 154500432
• Molecular Formula: C41H50N6O10S
• Molecular Weight: 818.95 g/mol
• Exact Mass: 818.33
• IUPAC Name: [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)C1(C(=O)NCCC)CC1
• InChI: InChI=1S/C41H50N6O10S/c1-7-18-42-36(50)40(16-17-40)58(54,55)46-37(51)41(22-25(41)8-2)45-34(48)31-20-27(23-47(31)35(49)33(39(3,4)5)44-38(52)53)57-32-21-29(24-12-10-9-11-13-24)43-30-19-26(56-6)14-15-28(30)32/h8-15,19,21,25,27,31,33,44H,2,7,16-18,20,22-23H2,1,3-6H3,(H,42,50)(H,45,48)(H,46,51)(H,52,53)
• InChIKey: DKORZNAYWPSGFP-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 222.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.95
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
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 [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 154500432) is [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)C1(C(=O)NCCC)CC1.

What is the InChIKey of [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is DKORZNAYWPSGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N6O10S/c1-7-18-42-36(50)40(16-17-40)58(54,55)46-37(51)41(22-25(41)8-2)45-34(48)31-20-27(23-47(31)35(49)33(39(3,4)5)44-38(52)53)57-32-21-29(24-12-10-9-11-13-24)43-30-19-26(56-6)14-15-28(30)32/h8-15,19,21,25,27,31,33,44H,2,7,16-18,20,22-23H2,1,3-6H3,(H,42,50)(H,45,48)(H,46,51)(H,52,53).

What are the key properties of [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 818.95 g/mol, XLogP of 3.51, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-ethenyl-1-[[1-(propylcarbamoyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 154500432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).