331

(2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETHYL]PHENOXY)-2-METHYLBUTYRIC ACID

Created:2004-11-24
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count1
Bond Count72
Aromatic Bond Count12
2D diagram of 331
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Chemical Component Summary

Name(2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETHYL]PHENOXY)-2-METHYLBUTYRIC ACID
SynonymsGW2331
Systematic Name (OpenEye OEToolkits)(2S)-2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptyl-amino]ethyl]phenoxy]-2-methyl-butanoic acid
FormulaC27 H36 F2 N2 O4
Molecular Weight490.583
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1ccc(c(F)c1)NC(=O)N(CCCCCCC)CCc2ccc(OC(C(=O)O)(CC)C)cc2
SMILESCACTVS3.341CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F
SMILESOpenEye OEToolkits1.5.0CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)C(=O)Nc2ccc(cc2F)F
Canonical SMILESCACTVS3.341 CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCN(CCc1ccc(cc1)O[C@@](C)(CC)C(=O)O)C(=O)Nc2ccc(cc2F)F
InChIInChI1.03 InChI=1S/C27H36F2N2O4/c1-4-6-7-8-9-17-31(26(34)30-24-15-12-21(28)19-23(24)29)18-16-20-10-13-22(14-11-20)35-27(3,5-2)25(32)33/h10-15,19H,4-9,16-18H2,1-3H3,(H,30,34)(H,32,33)/t27-/m0/s1
InChIKeyInChI1.03 VGSJXSLGVQINOL-MHZLTWQESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL248906
PubChem 657048
ChEMBL CHEMBL248906