1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea

Properties Image MNX_ID MNXM339635 reference chebi:94944 formula C31H33Cl2F3N4O4 global charge 0 mol weight 653.529 InChIKey CGLNLVFPHXEQAP-DSNGTPCMSA-N InChI InChI=1S/C31H33Cl2F3N4O4/c1-18-14-40(19(2)17-41)29(42)23-5-4-6-26(38-30(43)37-22-10-8-21(9-11-22)31(34,35)36)28(23)44-27(18)16-39(3)15-20-7-12-24(32)25(33)13-20/h4-13,18-19,27,41H,14-17H2,1-3H3,(H2,37,38,43)/t18-,19+,27+/m0/s1 SMILES C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2=CC(Cl)=C(Cl)C=C2)OC2=C(C=CC=C2NC(=O)NC2=CC=C(C(F)(F)F)C=C2)C1=O MNX internals InChI (mnx) InChI=1/C31H33Cl2F3N4O4/c1-18-14-40(19(2)17-41)29(42)23-5-4-6-26(38-30(43)37-22-10-8-21(9-11-22)31(34,35)36)28(23)44-27(18)16-39(3)15-20-7-12-24(32)25(33)13-20/h4-13,18-19,27,41H,14-17H2,1-3H3,(H2,37,38,43)/t18-,19+,27+/m0/s1 SMILES (mnx) [CH3:1][C@H:18]1[CH2:14][N:40]([C@H:19]([CH3:2])[CH2:17][OH:41])[C:29](=[O:42])[C:23]2=[C:28]([C:26]([N:38]=[C:30]([NH:37][C:22]3=[CH:11][CH:9]=[C:21]([C:31]([F:34])([F:35])[F:36])[CH:8]=[CH:10]3)[OH:43])=[CH:6][CH:4]=[CH:5]2)[O:44][C@@H:27]1[CH2:16][N:39]([CH3:3])[CH2:15][C:20]1=[CH:13][C:25]([Cl:33])=[C:24]([Cl:32])[CH:12]=[CH:7]1

Parent-child relations graph

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