K54
Summary
| Name: | (5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide |
| Synonyms: | (5S)-N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[2-(trifluoromethyl)phenyl]oxazolidine-5-carboxamide |
| Formula: | C32 H33 F3 N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 690.753 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1ccccc1N5C(=O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3)C5 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C(F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4 |
| SMILES | CACTVS | 3.370 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3ccccc3C(F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)scn5 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)scn5 |
| InChI | InChI | 1.03 | InChI=1S/C32H33F3N4O6S2/c1-20(2)16-38(47(43,44)22-12-13-24-29(15-22)46-19-36-24)17-27(40)25(14-21-8-4-3-5-9-21)37-30(41)28-18-39(31(42)45-28)26-11-7-6-10-23(26)32(33,34)35/h3-13,15,19-20,25,27-28,40H,14,16-18H2,1-2H3,(H,37,41)/t25-,27+,28-/m0/s1 |
| InChIKey | InChI | 1.03 | NMADTNHSJGJGDP-ITHJLQSDSA-N |
