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31D

Summary
Name:4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
Formula:C25 H24 N2 O4
Formal charge:0
Formula weight:416.469 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
OpenEye OEToolkits1.7.64-[[2-[(4-tert-butylphenyl)carbonylamino]phenyl]carbonylamino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc2ccccc2C(=O)Nc1ccc(C(=O)O)cc1)c3ccc(cc3)C(C)(C)C
InChIInChI1.03InChI=1S/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyInChI1.03JNIQPWWGQWIPLQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(O)=O
SMILESCACTVS3.385CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(=O)O
SMILESOpenEye OEToolkits1.7.6CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(=O)O

222415

数据于2024-07-10公开中

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