A8R

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

Created: 2021-11-08
Last modified:  2022-12-28

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count2
Bond Count80
Aromatic Bond Count22
2D diagram of A8R
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Chemical Component Summary

Name(2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[5-[[5-[[(1~{S})-1-(4-~{tert}-butylphenyl)ethyl]carbamoyl]-2,3-dimethyl-indol-1-yl]methyl]-2-chloranyl-phenoxy]propanoic acid
FormulaC33 H37 Cl N2 O4
Molecular Weight561.111
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)(C)c1ccc(cc1)C(C)NC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c1)c(C)c2C
SMILESCACTVS3.385C[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[CH](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
SMILESOpenEye OEToolkits2.0.7Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OC(C)C(=O)O)Cl)C
Canonical SMILESCACTVS3.385 C[C@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C@@H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)O[C@@H](C)C(=O)O)Cl)C
InChIInChI1.03 InChI=1S/C33H37ClN2O4/c1-19-21(3)36(18-23-8-14-28(34)30(16-23)40-22(4)32(38)39)29-15-11-25(17-27(19)29)31(37)35-20(2)24-9-12-26(13-10-24)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)/t20-,22-/m0/s1
InChIKeyInChI1.03 NPMSSJHJPGMEJW-UNMCSNQZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3678128
PubChem 71075102
ChEMBL CHEMBL3678128