[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C43H58F4N6O9S — CID 123229483

IUPAC[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2nc(C(F)(F)CCCCC3C(OC(=O)NC(C(=O)N4CCC(C)C4C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C(F)F)C(C)(C)C)CC4C(C)C34)c(=O)[nH]c2c1
InChIInChI=1S/C43H58F4N6O9S/c1-21-13-17-53(31(21)35(54)51-42(20-26(42)34(44)45)38(57)52-63(59,60)41(6)15-16-41)37(56)33(40(3,4)5)50-39(58)62-29-19-25-22(2)30(25)24(29)10-8-9-14-43(46,47)32-36(55)49-28-18-23(61-7)11-12-27(28)48-32/h11-12,18,21-22,24-26,29-31,33-34H,8-10,13-17,19-20H2,1-7H3,(H,49,55)(H,50,58)(H,51,54)(H,52,57)
InChIKeyIIQBDYJJWAHOPW-UHFFFAOYSA-N
MW911.03 g/mol
LogP5.37
Rot. Bonds16

About [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123229483) has the molecular formula C43H58F4N6O9S and a molecular weight of 911.03 g/mol. Its IUPAC name is [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID123229483
Molecular FormulaC43H58F4N6O9S
Molecular Weight911.03 g/mol
Exact Mass910.39
IUPAC Name[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2nc(C(F)(F)CCCCC3C(OC(=O)NC(C(=O)N4CCC(C)C4C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C(F)F)C(C)(C)C)CC4C(C)C34)c(=O)[nH]c2c1
InChIInChI=1S/C43H58F4N6O9S/c1-21-13-17-53(31(21)35(54)51-42(20-26(42)34(44)45)38(57)52-63(59,60)41(6)15-16-41)37(56)33(40(3,4)5)50-39(58)62-29-19-25-22(2)30(25)24(29)10-8-9-14-43(46,47)32-36(55)49-28-18-23(61-7)11-12-27(28)48-32/h11-12,18,21-22,24-26,29-31,33-34H,8-10,13-17,19-20H2,1-7H3,(H,49,55)(H,50,58)(H,51,54)(H,52,57)
InChIKeyIIQBDYJJWAHOPW-UHFFFAOYSA-N
XLogP5.37
TPSA205.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.03
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123229483) is [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc2nc(C(F)(F)CCCCC3C(OC(=O)NC(C(=O)N4CCC(C)C4C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C(F)F)C(C)(C)C)CC4C(C)C34)c(=O)[nH]c2c1.
What is the InChIKey of [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IIQBDYJJWAHOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58F4N6O9S/c1-21-13-17-53(31(21)35(54)51-42(20-26(42)34(44)45)38(57)52-63(59,60)41(6)15-16-41)37(56)33(40(3,4)5)50-39(58)62-29-19-25-22(2)30(25)24(29)10-8-9-14-43(46,47)32-36(55)49-28-18-23(61-7)11-12-27(28)48-32/h11-12,18,21-22,24-26,29-31,33-34H,8-10,13-17,19-20H2,1-7H3,(H,49,55)(H,50,58)(H,51,54)(H,52,57).
What are the key properties of [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 911.03 g/mol, XLogP of 5.37, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-6-methyl-3-bicyclo[3.1.0]hexanyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123229483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).