VYQ
Summary
| Name: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C28 H37 F N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 544.681 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H37FN4O4S/c1-15-11-18(22-17(3)30-14-38-22)7-8-20(15)16(2)31-24(35)21-12-19(34)13-33(21)25(36)23(27(4,5)6)32-26(37)28(29)9-10-28/h7-8,11,14,16,19,21,23,34H,9-10,12-13H2,1-6H3,(H,31,35)(H,32,37)/t16-,19+,21-,23+/m0/s1 |
| InChIKey | InChI | 1.06 | NBHYPBDUODSQHJ-DTPUHQDNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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(cc3C)c4scnc4C |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)C3(CC3)F)O)c4c(ncs4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1C(C)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)C3(CC3)F)O)c4c(ncs4)C |
