EK8
Summary
| Name: | (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid |
| Formula: | C32 H38 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 514.655 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-(phenylmethyl)-3-[3-[[(4-piperidin-1-ylphenyl)carbonylamino]methyl]-4-propoxy-phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)N4CCCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)/t27-/m1/s1 |
| InChIKey | InChI | 1.03 | ISYAJDFASPMBOB-HHHXNRCGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)N4CCCCC4 |
| SMILES | CACTVS | 3.370 | CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)N4CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)N3CCCCC3)C[C@@H](Cc4ccccc4)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)N3CCCCC3)CC(Cc4ccccc4)C(=O)O |
