(2R)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Properties Image MNX_ID MNXM170203 reference chebi:113891 formula C27H33FN2O4S global charge 0 mol weight 500.636 InChIKey RFKINOJAXDJBJC-XMERXJNXSA-N InChI InChI=1S/C27H33FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-12-11-22(8-7-21-5-4-6-24(28)13-21)14-25(27)34-26(19)17-29(3)16-23-9-10-23/h4-6,11-14,19-20,23,26,31H,9-10,15-18H2,1-3H3/t19-,20-,26-/m1/s1 SMILES C[C@@H]1CN([C@H](C)CO)S(=O)(=O)C2=C(C=C(C#CC3=CC(F)=CC=C3)C=C2)O[C@@H]1CN(C)CC1CC1 MNX internals InChI (mnx) InChI=1/C27H33FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-12-11-22(8-7-21-5-4-6-24(28)13-21)14-25(27)34-26(19)17-29(3)16-23-9-10-23/h4-6,11-14,19-20,23,26,31H,9-10,15-18H2,1-3H3/t19-,20-,26-/m1/s1 SMILES (mnx) [CH3:1][C@@H:19]1[CH2:15][N:30]([C@H:20]([CH3:2])[CH2:18][OH:31])[S:35](=[O:32])(=[O:33])[C:27]2=[C:25]([CH:14]=[C:22]([C:8]#[C:7][C:21]3=[CH:13][C:24]([F:28])=[CH:6][CH:4]=[CH:5]3)[CH:11]=[CH:12]2)[O:34][C@@H:26]1[CH2:17][N:29]([CH3:3])[CH2:16][CH:23]1[CH2:9][CH2:10]1

Parent-child relations graph

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