[(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C34H49F2N5O6 — CID 131997084

IUPAC[(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2nc(C(F)(F)CCCC[C@@H]3[C@@H](C)[C@@H](C)C[C@H]3OC(=O)N[C@H](C(=O)N3CC[C@@H](C)[C@H]3C(N)=O)C(C)(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C34H49F2N5O6/c1-18-13-15-41(26(18)29(37)42)31(44)28(33(4,5)6)40-32(45)47-25-16-19(2)20(3)22(25)10-8-9-14-34(35,36)27-30(43)39-24-17-21(46-7)11-12-23(24)38-27/h11-12,17-20,22,25-26,28H,8-10,13-16H2,1-7H3,(H2,37,42)(H,39,43)(H,40,45)/t18-,19+,20+,22-,25-,26+,28-/m1/s1
InChIKeyRVJAWYJZQUKLKP-CQQHQMJESA-N
MW661.79 g/mol
LogP5.11
Rot. Bonds11

About [(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 131997084) has the molecular formula C34H49F2N5O6 and a molecular weight of 661.79 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID131997084
Molecular FormulaC34H49F2N5O6
Molecular Weight661.79 g/mol
Exact Mass661.37
IUPAC Name[(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2nc(C(F)(F)CCCC[C@@H]3[C@@H](C)[C@@H](C)C[C@H]3OC(=O)N[C@H](C(=O)N3CC[C@@H](C)[C@H]3C(N)=O)C(C)(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C34H49F2N5O6/c1-18-13-15-41(26(18)29(37)42)31(44)28(33(4,5)6)40-32(45)47-25-16-19(2)20(3)22(25)10-8-9-14-34(35,36)27-30(43)39-24-17-21(46-7)11-12-23(24)38-27/h11-12,17-20,22,25-26,28H,8-10,13-16H2,1-7H3,(H2,37,42)(H,39,43)(H,40,45)/t18-,19+,20+,22-,25-,26+,28-/m1/s1
InChIKeyRVJAWYJZQUKLKP-CQQHQMJESA-N
XLogP5.11
TPSA156.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.79
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 138709586
[(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[(2S)-1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 149288143
[2-[5-(6-cyclopropyloxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123641879
[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
[(2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[[(4S,5R)-2,5-dimethyl-3-oxoheptan-4-yl]amino]-2-oxoethyl]carbamate
CID 129058181
[(2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopentyl] N-[2-[(2S,3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 137398041
methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 123518371
3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one
CID 162573492
3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one
CID 163501737
[2-[5-[3-oxo-6-(trifluoromethyl)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[4,4-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 123994361
7-methoxy-3-[1,1,2,2-tetrafluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-1H-quinoxalin-2-one
CID 90058325
1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane
CID 144537814

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 131997084) is [(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc2nc(C(F)(F)CCCC[C@@H]3[C@@H](C)[C@@H](C)C[C@H]3OC(=O)N[C@H](C(=O)N3CC[C@@H](C)[C@H]3C(N)=O)C(C)(C)C)c(=O)[nH]c2c1.
What is the InChIKey of [(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RVJAWYJZQUKLKP-CQQHQMJESA-N. The full InChI is InChI=1S/C34H49F2N5O6/c1-18-13-15-41(26(18)29(37)42)31(44)28(33(4,5)6)40-32(45)47-25-16-19(2)20(3)22(25)10-8-9-14-34(35,36)27-30(43)39-24-17-21(46-7)11-12-23(24)38-27/h11-12,17-20,22,25-26,28H,8-10,13-16H2,1-7H3,(H2,37,42)(H,39,43)(H,40,45)/t18-,19+,20+,22-,25-,26+,28-/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
[(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 661.79 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131997084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).