[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C43H60F2N6O9S — CID 123529856

About [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123529856) has the molecular formula C43H60F2N6O9S and a molecular weight of 875.05 g/mol. Its IUPAC name is [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123529856
• Molecular Formula: C43H60F2N6O9S
• Molecular Weight: 875.05 g/mol
• Exact Mass: 874.41
• IUPAC Name: [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc2nc(CCCCCC3C(OC(=O)NC(C(=O)N4CCC(C)C4C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4CC(F)F)C(C)(C)C)CC4CCC43)c(=O)[nH]c2c1
• InChI: InChI=1S/C43H60F2N6O9S/c1-23-17-18-51(35(23)38(53)49-43(22-25(43)20-34(44)45)40(55)50-61(57,58)27-13-14-27)39(54)36(42(2,3)4)48-41(56)60-33-19-24-11-15-28(24)29(33)9-7-6-8-10-31-37(52)47-32-21-26(59-5)12-16-30(32)46-31/h12,16,21,23-25,27-29,33-36H,6-11,13-15,17-20,22H2,1-5H3,(H,47,52)(H,48,56)(H,49,53)(H,50,55)
• InChIKey: YSSPUQQDRZDQHK-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 205.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	875.05
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123529856) is [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc2nc(CCCCCC3C(OC(=O)NC(C(=O)N4CCC(C)C4C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4CC(F)F)C(C)(C)C)CC4CCC43)c(=O)[nH]c2c1.

What is the InChIKey of [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YSSPUQQDRZDQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60F2N6O9S/c1-23-17-18-51(35(23)38(53)49-43(22-25(43)20-34(44)45)40(55)50-61(57,58)27-13-14-27)39(54)36(42(2,3)4)48-41(56)60-33-19-24-11-15-28(24)29(33)9-7-6-8-10-31-37(52)47-32-21-26(59-5)12-16-30(32)46-31/h12,16,21,23-25,27-29,33-36H,6-11,13-15,17-20,22H2,1-5H3,(H,47,52)(H,48,56)(H,49,53)(H,50,55).

What are the key properties of [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 875.05 g/mol, XLogP of 4.97, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]heptanyl] N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123529856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).