BJX
Summary
| Name: | Repaglinide |
| Synonyms: | 2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid |
| Formula: | C27 H36 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 452.586 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid |
| OpenEye OEToolkits | 2.0.6 | 2-ethoxy-4-[2-[[(1~{S})-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxidanylidene-ethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CC(c1ccccc1N2CCCCC2)NC(Cc3ccc(c(c3)OCC)C(=O)O)=O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | FAEKWTJYAYMJKF-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O |
| SMILES | CACTVS | 3.385 | CCOc1cc(CC(=O)N[CH](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCOc1cc(ccc1C(=O)O)CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCOc1cc(ccc1C(=O)O)CC(=O)NC(CC(C)C)c2ccccc2N3CCCCC3 |