EK1

(2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid

Created: 2012-05-10
Last modified:  2013-05-01

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count72
Aromatic Bond Count24
2D diagram of EK1
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Chemical Component Summary

Name(2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid
Systematic Name (OpenEye OEToolkits)(2R)-2-(phenylmethyl)-3-[4-propoxy-3-[[(4-pyrimidin-2-ylphenyl)carbonylamino]methyl]phenyl]propanoic acid
FormulaC31 H31 N3 O4
Molecular Weight509.596
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4
SMILESCACTVS3.370CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)c4ncccn4
SMILESOpenEye OEToolkits1.7.6CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)CC(Cc4ccccc4)C(=O)O
Canonical SMILESCACTVS3.370 CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)c4ncccn4
Canonical SMILESOpenEye OEToolkits1.7.6 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C[C@@H](Cc4ccccc4)C(=O)O
InChIInChI1.03 InChI=1S/C31H31N3O4/c1-2-17-38-28-14-9-23(19-26(31(36)37)18-22-7-4-3-5-8-22)20-27(28)21-34-30(35)25-12-10-24(11-13-25)29-32-15-6-16-33-29/h3-16,20,26H,2,17-19,21H2,1H3,(H,34,35)(H,36,37)/t26-/m1/s1
InChIKeyInChI1.03 DEAVJKJURZRSJV-AREMUKBSSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2377530
PubChem 56929500
ChEMBL CHEMBL2377530