QE0
Summary
| Name: | (2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C25 H34 Cl N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 508.007 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H34ClN3O6/c1-14(2)23(22-10-15(3)28-35-22)25(32)29-13-18(30)12-20(29)24(31)27-16(4)19-7-6-17(26)11-21(19)34-9-8-33-5/h6-7,10-11,14,16,18,20,23,30H,8-9,12-13H2,1-5H3,(H,27,31)/t16-,18+,20-,23+/m0/s1 |
| InChIKey | InChI | 1.06 | WKWHAFRANUQYKI-KZHMMYNISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCOc1cc(Cl)ccc1[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3 |
| SMILES | CACTVS | 3.385 | COCCOc1cc(Cl)ccc1[CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)[CH](C(C)C)c3onc(C)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3OCCOC)Cl)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(C)c3ccc(cc3OCCOC)Cl)O |
