5S6
Summary
| Name: | ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide |
| Formula: | C26 H29 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 447.526 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H29N3O4/c1-17-13-25(32-4)18(2)12-22(17)15-27-16-24(28-26(31)23-14-19(3)33-29-23)21-9-7-20(8-10-21)6-5-11-30/h7-10,12-14,24,27,30H,11,15-16H2,1-4H3,(H,28,31)/t24-/m1/s1 |
| InChIKey | InChI | 1.03 | DNHSLHQHJBUNLI-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C |
| SMILES | CACTVS | 3.385 | COc1cc(C)c(CNC[CH](NC(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1cc(c(cc1OC)C)CNC[C@H](c2ccc(cc2)C#CCO)NC(=O)c3cc(on3)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cc(c(cc1OC)C)CNCC(c2ccc(cc2)C#CCO)NC(=O)c3cc(on3)C |
