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

Properties Image MNX_ID MNXM170196 reference chebi:106269 formula C27H34N4O4S global charge 0 mol weight 510.66 InChIKey HHBQEZHNSWTNJC-IPVFLDMMSA-N InChI InChI=1S/C27H34N4O4S/c1-19-5-7-23(8-6-19)24-9-10-27-25(11-24)35-26(16-30(4)15-22-12-28-18-29-13-22)20(2)14-31(21(3)17-32)36(27,33)34/h5-13,18,20-21,26,32H,14-17H2,1-4H3/t20-,21-,26-/m1/s1 SMILES CC1=CC=C(C2=CC3=C(C=C2)S(=O)(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2=CN=CN=C2)O3)C=C1 MNX internals InChI (mnx) InChI=1/C27H34N4O4S/c1-19-5-7-23(8-6-19)24-9-10-27-25(11-24)35-26(16-30(4)15-22-12-28-18-29-13-22)20(2)14-31(21(3)17-32)36(27,33)34/h5-13,18,20-21,26,32H,14-17H2,1-4H3/t20-,21-,26-/m1/s1 SMILES (mnx) [CH3:1][C:19]1=[CH:6][CH:8]=[C:23]([C:24]2=[CH:11][C:25]3=[C:27]([CH:10]=[CH:9]2)[S:36](=[O:33])(=[O:34])[N:31]([C@H:21]([CH3:3])[CH2:17][OH:32])[CH2:14][C@@H:20]([CH3:2])[C@@H:26]([CH2:16][N:30]([CH3:4])[CH2:15][C:22]2=[CH:12][N:28]=[CH:18][N:29]=[CH:13]2)[O:35]3)[CH:7]=[CH:5]1

Parent-child relations graph

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