1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

Properties Image MNX_ID MNXM341822 reference chebi:131018 formula C30H34F3N3O5S global charge 0 mol weight 605.679 InChIKey IIFWPLPYOKXIHM-ISCCLHIJSA-N InChI InChI=1S/C30H34F3N3O5S/c1-19-5-7-22(8-6-19)23-9-14-28-26(15-23)41-27(20(2)16-36(21(3)18-37)42(28,39)40)17-35(4)29(38)34-25-12-10-24(11-13-25)30(31,32)33/h5-15,20-21,27,37H,16-18H2,1-4H3,(H,34,38)/t20-,21+,27-/m0/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)C(=O)NC2=CC=C(C(F)(F)F)C=C2)O3)C=C1 MNX internals InChI (mnx) InChI=1/C30H34F3N3O5S/c1-19-5-7-22(8-6-19)23-9-14-28-26(15-23)41-27(20(2)16-36(21(3)18-37)42(28,39)40)17-35(4)29(38)34-25-12-10-24(11-13-25)30(31,32)33/h5-15,20-21,27,37H,16-18H2,1-4H3,(H,34,38)/t20-,21+,27-/m0/s1 SMILES (mnx) [CH3:1][C:19]1=[CH:6][CH:8]=[C:22]([C:23]2=[CH:15][C:26]3=[C:28]([CH:14]=[CH:9]2)[S:42](=[O:39])(=[O:40])[N:36]([C@H:21]([CH3:3])[CH2:18][OH:37])[CH2:16][C@H:20]([CH3:2])[C@H:27]([CH2:17][N:35]([CH3:4])[C:29]([NH:34][C:25]2=[CH:13][CH:11]=[C:24]([C:30]([F:31])([F:32])[F:33])[CH:10]=[CH:12]2)=[O:38])[O:41]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