QFF
Summary
| Name: | (2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C24 H28 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 484.568 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H28N4O5S/c1-13(2)21(20-9-14(3)26-33-20)24(31)28-11-17(29)10-19(28)23(30)27-32-18-7-5-16(6-8-18)22-15(4)25-12-34-22/h5-9,12-13,17,19,21,29H,10-11H2,1-4H3,(H,27,30)/t17-,19+,21-/m1/s1 |
| InChIKey | InChI | 1.06 | JHCAFLBHJQDQTN-SLYNCCJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NOc2ccc(cc2)c3scnc3C)c4onc(C)c4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NOc2ccc(cc2)c3scnc3C)c4onc(C)c4 |
| 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)NOc3ccc(cc3)c4c(ncs4)C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NOc3ccc(cc3)c4c(ncs4)C)O |
