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1ML

Summary
Name:5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid
Formula:C32 H36 N2 O6
Formal charge:0
Formula weight:544.638 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid
OpenEye OEToolkits1.7.65-[4-[(4-methoxyphenyl)carbonylamino]phenoxy]-2-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N(c3ccc(Oc2ccc(NC(=O)c1ccc(OC)cc1)cc2)cc3C(=O)O)C(C)C)C4CCC(C)CC4
InChIInChI1.03InChI=1S/C32H36N2O6/c1-20(2)34(31(36)23-7-5-21(3)6-8-23)29-18-17-27(19-28(29)32(37)38)40-26-15-11-24(12-16-26)33-30(35)22-9-13-25(39-4)14-10-22/h9-21,23H,5-8H2,1-4H3,(H,33,35)(H,37,38)/t21-,23-
InChIKeyInChI1.03QTXXVFNPTKTUBW-AFARHQOCSA-N
SMILES_CANONICALCACTVS3.370COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[C@H]4CC[C@H](C)CC4)c(c3)C(O)=O)cc2
SMILESCACTVS3.370COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[CH]4CC[CH](C)CC4)c(c3)C(O)=O)cc2
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccc(cc3)NC(=O)c4ccc(cc4)OC)C(C)C
SMILESOpenEye OEToolkits1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccc(cc3)NC(=O)c4ccc(cc4)OC)C(C)C

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PDB entries from 2024-06-26

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