CM8
Summary
| Name: | N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide |
| Formula: | C31 H37 F3 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 618.71 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide |
| OpenEye OEToolkits | 1.5.0 | 3-[(2S)-1,1-dioxo-1,2-thiazinan-2-yl]-5-ethylamino-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S4(=O)N(c3cc(C(=O)NC(Cc1ccccc1)C(O)CNCc2cccc(c2)C(F)(F)F)cc(NCC)c3)CCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC[S]4(=O)=O |
| SMILES | CACTVS | 3.341 | CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC[S]4(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCNc1cc(cc(c1)[N@@]2CCCCS2(=O)=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCNc1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)C(F)(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | GPMRAYXRPZKTFK-URLMMPGGSA-N |
