QF7
Summary
| Name: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C29 H38 F N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 587.706 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H38FN5O5S/c1-16-23(41-15-32-16)18-8-6-17(7-9-18)20(13-22(37)31-5)33-25(38)21-12-19(36)14-35(21)26(39)24(28(2,3)4)34-27(40)29(30)10-11-29/h6-9,15,19-21,24,36H,10-14H2,1-5H3,(H,31,37)(H,33,38)(H,34,40)/t19-,20+,21+,24-/m1/s1 |
| InChIKey | InChI | 1.06 | PTPPMFQIIPBSRV-MDAIXWLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C |
| SMILES | CACTVS | 3.385 | CNC(=O)C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(scn1)c2ccc(cc2)[C@H](CC(=O)NC)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)F)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(scn1)c2ccc(cc2)C(CC(=O)NC)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O |
