1-[[(4S,5R)-2-[(2S)-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-phenylurea

Properties Image MNX_ID MNXM341829 reference chebi:109977 formula C29H35N3O5S global charge 0 mol weight 537.682 InChIKey SOAPYNAROURGPA-BERHBOFZSA-N InChI InChI=1S/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22-,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=CC=C2)O3)C=C1 MNX internals InChI (mnx) InChI=1/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22-,27-/m0/s1 SMILES (mnx) [CH3:1][C:20]1=[CH:11][CH:13]=[C:23]([C:24]2=[CH:16][C:26]3=[C:28]([CH:15]=[CH:14]2)[S:38](=[O:35])(=[O:36])[N:32]([C@@H:22]([CH3:3])[CH2:19][OH:33])[CH2:17][C@H:21]([CH3:2])[C@H:27]([CH2:18][N:31]([CH3:4])[C:29](=[N:30][C:25]2=[CH:8][CH:6]=[CH:5][CH:7]=[CH:9]2)[OH:34])[O:37]3)[CH:12]=[CH:10]1

Parent-child relations graph

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