EDK

(2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid

Created: 2018-03-15
Last modified:  2019-02-13

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count69
Aromatic Bond Count24
2D diagram of EDK
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Chemical Component Summary

Name(2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
FormulaC30 H29 N3 O4
Molecular Weight495.569
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(CCOc1ccc(C[CH](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4ccccn4
SMILESOpenEye OEToolkits2.0.6CN(CCOc1ccc(cc1)CC(C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4
Canonical SMILESCACTVS3.385 CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4ccccn4
Canonical SMILESOpenEye OEToolkits2.0.6 CN(CCOc1ccc(cc1)C[C@@H](C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4
InChIInChI1.03 InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
InChIKeyInChI1.03 QTQMRBZOBKYXCG-MHZLTWQESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL434063
PubChem 6518171
ChEMBL CHEMBL434063
ChEBI CHEBI:79992