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

Properties Image MNX_ID MNXM341867 reference chebi:103808 formula C29H35F2N3O5S global charge 0 mol weight 575.678 InChIKey CROBQSVNIOLQSN-ASHZAFPQSA-N InChI InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20+,27+/m0/s1 SMILES C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2=C(F)C=CC(F)=C2)OC2=C(C=CC(C#CC3CCCC3)=C2)S1(=O)=O MNX internals InChI (mnx) InChI=1/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20+,27+/m0/s1 SMILES (mnx) [CH3:1][C@H:19]1[CH2:16][N:34]([C@H:20]([CH3:2])[CH2:18][OH:35])[S:40](=[O:37])(=[O:38])[C:28]2=[C:26]([CH:14]=[C:22]([C:9]#[C:8][CH:21]3[CH2:6][CH2:4][CH2:5][CH2:7]3)[CH:10]=[CH:13]2)[O:39][C@@H:27]1[CH2:17][N:33]([CH3:3])[C:29](=[N:32][C:25]1=[C:24]([F:31])[CH:12]=[CH:11][C:23]([F:30])=[CH:15]1)[OH:36]

Parent-child relations graph

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