Z90
Summary
Name: | 4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoic acid |
Synonyms: | 4-((4-carboxybutyl)(2-((4-phenethylbenzol)oxy) phenethyl) amino)methyl(benzoic) acid) |
Formula: | C36 H39 N O5 |
Formal charge: | 0 |
Formula weight: | 565.699 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 1.6.1 | 4-[[(5-hydroxy-5-oxo-pentyl)-[2-[2-[(4-phenethylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES_CANONICAL | CACTVS | 3.352 | OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O |
SMILES | CACTVS | 3.352 | OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CC[N@@](CCCCC(=O)O)Cc4ccc(cc4)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CCN(CCCCC(=O)O)Cc4ccc(cc4)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) |
InChIKey | InChI | 1.03 | WPYWMXNXEZFMAK-UHFFFAOYSA-N |