1-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea

Properties Image MNX_ID MNXM341785 reference chebi:106247 formula C23H30BrN3O6S global charge 0 mol weight 556.479 InChIKey HYQDYNVKVXEYDN-XFQAVAEZSA-N InChI InChI=1S/C23H30BrN3O6S/c1-15-12-27(16(2)14-28)34(30,31)22-10-9-17(24)11-20(22)33-21(15)13-26(3)23(29)25-18-7-5-6-8-19(18)32-4/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16+,21+/m1/s1 SMILES COC1=CC=CC=C1NC(=O)N(C)C[C@@H]1OC2=C(C=CC(Br)=C2)S(=O)(=O)N([C@@H](C)CO)C[C@H]1C MNX internals InChI (mnx) InChI=1/C23H30BrN3O6S/c1-15-12-27(16(2)14-28)34(30,31)22-10-9-17(24)11-20(22)33-21(15)13-26(3)23(29)25-18-7-5-6-8-19(18)32-4/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16+,21+/m1/s1 SMILES (mnx) [CH3:1][C@@H:15]1[CH2:12][N:27]([C@@H:16]([CH3:2])[CH2:14][OH:28])[S:34](=[O:30])(=[O:31])[C:22]2=[C:20]([CH:11]=[C:17]([Br:24])[CH:9]=[CH:10]2)[O:33][C@H:21]1[CH2:13][N:26]([CH3:3])[C:23](=[N:25][C:18]1=[CH:7][CH:5]=[CH:6][CH:8]=[C:19]1[O:32][CH3:4])[OH:29]

Parent-child relations graph

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