(2S)-2-[(4R,5S)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Properties Image MNX_ID MNXM171040 reference chebi:96314 formula C27H32FN3O4S global charge 0 mol weight 513.635 InChIKey JEPVQKOMBMDDOB-BVFVYWQFSA-N InChI InChI=1S/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-11-10-22(23-8-4-5-9-24(23)28)13-25(27)35-26(19)17-30(3)16-21-7-6-12-29-14-21/h4-14,19-20,26,32H,15-18H2,1-3H3/t19-,20+,26-/m1/s1 SMILES C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)C2=C(C=C(C3=CC=CC=C3F)C=C2)O[C@@H]1CN(C)CC1=CN=CC=C1 MNX internals InChI (mnx) InChI=1/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-11-10-22(23-8-4-5-9-24(23)28)13-25(27)35-26(19)17-30(3)16-21-7-6-12-29-14-21/h4-14,19-20,26,32H,15-18H2,1-3H3/t19-,20+,26-/m1/s1 SMILES (mnx) [CH3:1][C@@H:19]1[CH2:15][N:31]([C@@H:20]([CH3:2])[CH2:18][OH:32])[S:36](=[O:33])(=[O:34])[C:27]2=[C:25]([CH:13]=[C:22]([C:23]3=[CH:8][CH:4]=[CH:5][CH:9]=[C:24]3[F:28])[CH:10]=[CH:11]2)[O:35][C@@H:26]1[CH2:17][N:30]([CH3:3])[CH2:16][C:21]1=[CH:14][N:29]=[CH:12][CH:6]=[CH:7]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0