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

Properties Image MNX_ID MNXM341794 reference chebi:96186 formula C29H39N3O6S global charge 0 mol weight 557.713 InChIKey JVNQANUBSNFBGV-UMTXDNHDSA-N InChI InChI=1S/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22+,27-/m1/s1 SMILES COC1=CC=C(NC(=O)N(C)C[C@H]2OC3=C(C=CC(C#CCC(C)C)=C3)S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)C=C1 MNX internals InChI (mnx) InChI=1/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22+,27-/m1/s1 SMILES (mnx) [CH3:1][CH:20]([CH3:2])[CH2:8][C:7]#[C:9][C:23]1=[CH:16][C:26]2=[C:28]([CH:15]=[CH:10]1)[S:39](=[O:35])(=[O:36])[N:32]([C@@H:22]([CH3:4])[CH2:19][OH:33])[CH2:17][C@@H:21]([CH3:3])[C@@H:27]([CH2:18][N:31]([CH3:5])[C:29]([NH:30][C:24]1=[CH:12][CH:14]=[C:25]([O:37][CH3:6])[CH:13]=[CH:11]1)=[O:34])[O:38]2

Parent-child relations graph

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