(2R)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Properties Image MNX_ID MNXM170189 reference chebi:128133 formula C27H36FN3O4S global charge 0 mol weight 517.667 InChIKey FMAAXSCNYRSPNB-YPCDYVTLSA-N InChI InChI=1S/C27H36FN3O4S/c1-20-16-31(21(2)19-32)36(33,34)27-13-12-22(9-8-14-29(3)4)15-25(27)35-26(20)18-30(5)17-23-10-6-7-11-24(23)28/h6-7,10-13,15,20-21,26,32H,14,16-19H2,1-5H3/t20-,21-,26+/m1/s1 SMILES C[C@@H]1CN([C@H](C)CO)S(=O)(=O)C2=C(C=C(C#CCN(C)C)C=C2)O[C@H]1CN(C)CC1=CC=CC=C1F MNX internals InChI (mnx) InChI=1/C27H36FN3O4S/c1-20-16-31(21(2)19-32)36(33,34)27-13-12-22(9-8-14-29(3)4)15-25(27)35-26(20)18-30(5)17-23-10-6-7-11-24(23)28/h6-7,10-13,15,20-21,26,32H,14,16-19H2,1-5H3/t20-,21-,26+/m1/s1 SMILES (mnx) [CH3:1][C@@H:20]1[CH2:16][N:31]([C@H:21]([CH3:2])[CH2:19][OH:32])[S:36](=[O:33])(=[O:34])[C:27]2=[C:25]([CH:15]=[C:22]([C:9]#[C:8][CH2:14][N:29]([CH3:3])[CH3:4])[CH:12]=[CH:13]2)[O:35][C@H:26]1[CH2:18][N:30]([CH3:5])[CH2:17][C:23]1=[CH:10][CH:6]=[CH:7][CH:11]=[C:24]1[F:28]

Parent-child relations graph

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