EKS

2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid

Created:2018-01-18
Last modified:  2018-08-01

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count1
Bond Count83
Aromatic Bond Count22
2D diagram of EKS
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Chemical Component Summary

Name2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid
Systematic Name (OpenEye OEToolkits)2-[3-[[5-[[(1~{S})-1-(4-~{tert}-butylphenyl)ethyl]carbamoyl]-2,3-dimethyl-indol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid
FormulaC34 H40 N2 O4
Molecular Weight540.692
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc3c2c(ccc(C(=O)NC(c1ccc(cc1)C(C)(C)C)C)c2)n(c3C)Cc4cccc(c4)OC(C(O)=O)(C)C
SMILESCACTVS3.385C[CH](NC(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
SMILESOpenEye OEToolkits2.0.6Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)C(C)(C)C)Cc4cccc(c4)OC(C)(C)C(=O)O)C
Canonical SMILESCACTVS3.385 C[C@H](NC(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(cc3)C(C)(C)C)Cc4cccc(c4)OC(C)(C)C(=O)O)C
InChIInChI1.03 InChI=1S/C34H40N2O4/c1-21-23(3)36(20-24-10-9-11-28(18-24)40-34(7,8)32(38)39)30-17-14-26(19-29(21)30)31(37)35-22(2)25-12-15-27(16-13-25)33(4,5)6/h9-19,22H,20H2,1-8H3,(H,35,37)(H,38,39)/t22-/m0/s1
InChIKeyInChI1.03 DLXSTRGKTJFVEB-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 71075641
ChEMBL CHEMBL3678120