tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C43H48FN5O9S — CID 20769313

About tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20769313) has the molecular formula C43H48FN5O9S and a molecular weight of 829.95 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 20769313
• Molecular Formula: C43H48FN5O9S
• Molecular Weight: 829.95 g/mol
• Exact Mass: 829.32
• IUPAC Name: tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C43H48FN5O9S/c1-25-23-43(25,39(52)48-59(54,55)30-17-14-27(44)15-18-30)47-37(50)34-21-29(24-49(34)38(51)36(41(2,3)4)46-40(53)58-42(5,6)7)57-35-22-32(26-12-10-9-11-13-26)45-33-20-28(56-8)16-19-31(33)35/h9-20,22,29,34,36H,1,21,23-24H2,2-8H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: OZBZHDHWASCYLN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.95
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
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 tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20769313) is tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OZBZHDHWASCYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48FN5O9S/c1-25-23-43(25,39(52)48-59(54,55)30-17-14-27(44)15-18-30)47-37(50)34-21-29(24-49(34)38(51)36(41(2,3)4)46-40(53)58-42(5,6)7)57-35-22-32(26-12-10-9-11-13-26)45-33-20-28(56-8)16-19-31(33)35/h9-20,22,29,34,36H,1,21,23-24H2,2-8H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 829.95 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[1-[(4-fluorophenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20769313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).