BXD

(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



Chemical Component 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
Identifiers(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
FormulaC28 H38 F4 N2 O5 S
Molecular Weight590.67
TypeNON-POLYMER
Isomeric SMILESCCOC[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
InChIInChI=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
InChIKeyUJZFSYZNJMWXJO-NJONLQHESA-N

Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count4
Bond Count80
Aromatic Bond Count12

Related Resource References

Resource NameReference
Pharos CHEMBL2048051
PubChem 44625397
ChEMBL CHEMBL2048051