[(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

C32H44F2N4O6 — CID 129058181

IUPAC[(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
SMILESCC[C@@H](C)[C@H](NC(=O)CNC(=O)OC1CC2CC2[C@H]1CCCCC(F)(F)c1nc2ccc(OC)cc2[nH]c1=O)C(=O)C(C)C
InChIInChI=1S/C32H44F2N4O6/c1-6-18(4)27(28(40)17(2)3)38-26(39)16-35-31(42)44-25-14-19-13-22(19)21(25)9-7-8-12-32(33,34)29-30(41)37-24-15-20(43-5)10-11-23(24)36-29/h10-11,15,17-19,21-22,25,27H,6-9,12-14,16H2,1-5H3,(H,35,42)(H,37,41)(H,38,39)/t18-,19?,21-,22?,25?,27+/m1/s1
InChIKeySYUGAFGJRZGEPL-KYYXZOGASA-N
MW618.72 g/mol
LogP5.09
Rot. Bonds15

About [(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

[(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 (PubChem CID 129058181) has the molecular formula C32H44F2N4O6 and a molecular weight of 618.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129058181
Molecular FormulaC32H44F2N4O6
Molecular Weight618.72 g/mol
Exact Mass618.32
IUPAC Name[(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
SMILESCC[C@@H](C)[C@H](NC(=O)CNC(=O)OC1CC2CC2[C@H]1CCCCC(F)(F)c1nc2ccc(OC)cc2[nH]c1=O)C(=O)C(C)C
InChIInChI=1S/C32H44F2N4O6/c1-6-18(4)27(28(40)17(2)3)38-26(39)16-35-31(42)44-25-14-19-13-22(19)21(25)9-7-8-12-32(33,34)29-30(41)37-24-15-20(43-5)10-11-23(24)36-29/h10-11,15,17-19,21-22,25,27H,6-9,12-14,16H2,1-5H3,(H,35,42)(H,37,41)(H,38,39)/t18-,19?,21-,22?,25?,27+/m1/s1
InChIKeySYUGAFGJRZGEPL-KYYXZOGASA-N
XLogP5.09
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 144678772
3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one
CID 163501737
7-methoxy-3-[1,1,2,2-tetrafluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-1H-quinoxalin-2-one
CID 90058325
3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one
CID 162573492
7-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one
CID 11806856
3-[[1-(3-cyclopropylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one
CID 122576125
3-[difluoro-[1-[3-[(1R)-2-methylcyclopropyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one
CID 90058335
[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
[2-[5-[6-(2-aminoethoxy)-3-oxo-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123524361
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H](C)[C@H](NC(=O)CNC(=O)OC1CC2CC2[C@H]1CCCCC(F)(F)c1nc2ccc(OC)cc2[nH]c1=O)C(=O)C(C)C.
What is the InChIKey of [(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?
The InChIKey is SYUGAFGJRZGEPL-KYYXZOGASA-N. The full InChI is InChI=1S/C32H44F2N4O6/c1-6-18(4)27(28(40)17(2)3)38-26(39)16-35-31(42)44-25-14-19-13-22(19)21(25)9-7-8-12-32(33,34)29-30(41)37-24-15-20(43-5)10-11-23(24)36-29/h10-11,15,17-19,21-22,25,27H,6-9,12-14,16H2,1-5H3,(H,35,42)(H,37,41)(H,38,39)/t18-,19?,21-,22?,25?,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 618.72 g/mol, XLogP of 5.09, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129058181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).