DRJ

(2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID

Created:2006-08-24
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count71
Aromatic Bond Count16
2D diagram of DRJ

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Chemical Component Summary

Name(2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID
Systematic Name (OpenEye OEToolkits)(2R)-2-[4-[2-(1,3-benzoxazol-2-yl-heptyl-amino)ethyl]phenoxy]-2-methyl-butanoic acid
FormulaC27 H36 N2 O4
Molecular Weight452.586
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC
SMILESCACTVS3.341CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
SMILESOpenEye OEToolkits1.5.0CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2nc3ccccc3o2
Canonical SMILESCACTVS3.341 CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCN(CCc1ccc(cc1)O[C@](C)(CC)C(=O)O)c2nc3ccccc3o2
InChIInChI1.03 InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m1/s1
InChIKeyInChI1.03 QPKIEBNVIOELIR-HHHXNRCGSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL479207
PubChem 16058623
ChEMBL CHEMBL479207