MY9
Summary
| Name: | N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE |
| Formula: | C33 H40 F N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 653.764 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.5.0 | N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxo-imidazolidin-4-yl]propan-2-yl]-5-(methyl-methylsulfonyl-amino)benzene-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N(C)C(NC1C(O)C(NC(=O)c3cc(N(C)S(=O)(=O)C)cc(C(=O)NC(c2ccc(F)cc2)C)c3)Cc4ccccc4)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]3NC(C)(C)N(C)C3=O)N(C)[S](C)(=O)=O)c4ccc(F)cc4 |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH]3NC(C)(C)N(C)C3=O)N(C)[S](C)(=O)=O)c4ccc(F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H]([C@H]4C(=O)N(C(N4)(C)C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(C4C(=O)N(C(N4)(C)C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C33H40FN5O6S/c1-20(22-12-14-25(34)15-13-22)35-30(41)23-17-24(19-26(18-23)39(5)46(6,44)45)31(42)36-27(16-21-10-8-7-9-11-21)29(40)28-32(43)38(4)33(2,3)37-28/h7-15,17-20,27-29,37,40H,16H2,1-6H3,(H,35,41)(H,36,42)/t20-,27+,28+,29+/m1/s1 |
| InChIKey | InChI | 1.03 | YNXGIROKYOHHJW-UFAZYNLISA-N |
