BXD
Summary
| Name: | (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide |
| Formula: | C28 H38 F4 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 590.67 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide |
| OpenEye OEToolkits | 1.7.6 | (3S,4S,5R)-3-[[4-azanyl-3-[(2R)-3-ethoxy-1,1,1-tris(fluoranyl)propan-2-yl]oxy-5-fluoranyl-phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-bis(oxidanylidene)thian-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)COCC)c3 |
| InChI | InChI | 1.03 | InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/t19-,22+,24-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | UJZFSYZNJMWXJO-NJONLQHESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOC[C@@H](Oc1cc(C[C@@H]2C[S](=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F |
| SMILES | CACTVS | 3.370 | CCOC[CH](Oc1cc(C[CH]2C[S](=O)(=O)C[CH](NCc3cccc(c3)C(C)(C)C)[CH]2O)cc(F)c1N)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOC[C@H](C(F)(F)F)Oc1cc(cc(c1N)F)C[C@@H]2CS(=O)(=O)C[C@@H]([C@H]2O)NCc3cccc(c3)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOCC(C(F)(F)F)Oc1cc(cc(c1N)F)CC2CS(=O)(=O)CC(C2O)NCc3cccc(c3)C(C)(C)C |
