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

Properties Image MNX_ID MNXM341753 reference chebi:106082 formula C27H35N3O5S global charge 0 mol weight 513.66 InChIKey GKCJFKOMNRYVJH-OTPAQWSUSA-N InChI InChI=1S/C27H35N3O5S/c1-19(2)11-12-22-13-14-26-24(15-22)35-25(20(3)16-30(21(4)18-31)36(26,33)34)17-29(5)27(32)28-23-9-7-6-8-10-23/h6-10,13-15,19-21,25,31H,16-18H2,1-5H3,(H,28,32)/t20-,21-,25+/m1/s1 SMILES CC(C)C#CC1=CC2=C(C=C1)S(=O)(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC1=CC=CC=C1)O2 MNX internals InChI (mnx) InChI=1/C27H35N3O5S/c1-19(2)11-12-22-13-14-26-24(15-22)35-25(20(3)16-30(21(4)18-31)36(26,33)34)17-29(5)27(32)28-23-9-7-6-8-10-23/h6-10,13-15,19-21,25,31H,16-18H2,1-5H3,(H,28,32)/t20-,21-,25+/m1/s1 SMILES (mnx) [CH3:1][CH:19]([CH3:2])[C:11]#[C:12][C:22]1=[CH:15][C:24]2=[C:26]([CH:14]=[CH:13]1)[S:36](=[O:33])(=[O:34])[N:30]([C@H:21]([CH3:4])[CH2:18][OH:31])[CH2:16][C@@H:20]([CH3:3])[C@H:25]([CH2:17][N:29]([CH3:5])[C:27](=[N:28][C:23]1=[CH:9][CH:7]=[CH:6][CH:8]=[CH:10]1)[OH:32])[O:35]2

Parent-child relations graph

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