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

Properties Image MNX_ID MNXM341870 reference chebi:110117 formula C25H34FN3O5S global charge 0 mol weight 507.628 InChIKey YZGVRROAGSWMNC-IUKKYPGJSA-N InChI InChI=1S/C25H34FN3O5S/c1-5-12-27-25(31)28(4)15-23-17(2)14-29(18(3)16-30)35(32,33)24-11-10-19(13-22(24)34-23)20-8-6-7-9-21(20)26/h6-11,13,17-18,23,30H,5,12,14-16H2,1-4H3,(H,27,31)/t17-,18-,23+/m0/s1 SMILES CCCNC(=O)N(C)C[C@H]1OC2=C(C=CC(C3=CC=CC=C3F)=C2)S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C MNX internals InChI (mnx) InChI=1/C25H34FN3O5S/c1-5-12-27-25(31)28(4)15-23-17(2)14-29(18(3)16-30)35(32,33)24-11-10-19(13-22(24)34-23)20-8-6-7-9-21(20)26/h6-11,13,17-18,23,30H,5,12,14-16H2,1-4H3,(H,27,31)/t17-,18-,23+/m0/s1 SMILES (mnx) [CH3:1][CH2:5][CH2:12][N:27]=[C:25]([N:28]([CH3:4])[CH2:15][C@@H:23]1[C@@H:17]([CH3:2])[CH2:14][N:29]([C@@H:18]([CH3:3])[CH2:16][OH:30])[S:35](=[O:32])(=[O:33])[C:24]2=[C:22]([CH:13]=[C:19]([C:20]3=[CH:8][CH:6]=[CH:7][CH:9]=[C:21]3[F:26])[CH:10]=[CH:11]2)[O:34]1)[OH:31]

Parent-child relations graph

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