1-[[(4S,5R)-8-(3-cyanophenyl)-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-(2,5-difluorophenyl)-1-methylurea

Properties Image MNX_ID MNXM341838 reference chebi:96494 formula C29H30F2N4O5S global charge 0 mol weight 584.645 InChIKey KZMWOMHQUKXWRI-BATDWUPUSA-N InChI InChI=1S/C29H30F2N4O5S/c1-18-15-35(19(2)17-36)41(38,39)28-10-7-22(21-6-4-5-20(11-21)14-32)12-26(28)40-27(18)16-34(3)29(37)33-25-13-23(30)8-9-24(25)31/h4-13,18-19,27,36H,15-17H2,1-3H3,(H,33,37)/t18-,19-,27-/m0/s1 SMILES C[C@H]1CN([C@@H](C)CO)S(=O)(=O)C2=C(C=C(C3=CC=CC(C#N)=C3)C=C2)O[C@H]1CN(C)C(=O)NC1=C(F)C=CC(F)=C1 MNX internals InChI (mnx) InChI=1/C29H30F2N4O5S/c1-18-15-35(19(2)17-36)41(38,39)28-10-7-22(21-6-4-5-20(11-21)14-32)12-26(28)40-27(18)16-34(3)29(37)33-25-13-23(30)8-9-24(25)31/h4-13,18-19,27,36H,15-17H2,1-3H3,(H,33,37)/t18-,19-,27-/m0/s1 SMILES (mnx) [CH3:1][C@H:18]1[CH2:15][N:35]([C@@H:19]([CH3:2])[CH2:17][OH:36])[S:41](=[O:38])(=[O:39])[C:28]2=[C:26]([CH:12]=[C:22]([C:21]3=[CH:6][CH:4]=[CH:5][C:20]([C:14]#[N:32])=[CH:11]3)[CH:7]=[CH:10]2)[O:40][C@H:27]1[CH2:16][N:34]([CH3:3])[C:29](=[N:33][C:25]1=[C:24]([F:31])[CH:9]=[CH:8][C:23]([F:30])=[CH:13]1)[OH:37]

Parent-child relations graph

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