1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-cyclohexylurea

Properties Image MNX_ID MNXM339457 reference chebi:111733 formula C31H42N4O6 global charge 0 mol weight 566.699 InChIKey QXBUWZYZXJXLTK-PHVLTXCSSA-N InChI InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-8-5-4-6-9-23)29(24)41-28(20)17-34(3)16-22-12-13-26-27(14-22)40-19-39-26/h7,10-14,20-21,23,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m1/s1 SMILES C[C@@H]1CN([C@@H](C)CO)C(=O)C2=C(O[C@@H]1CN(C)CC1=CC3=C(C=C1)OCO3)C(NC(=O)NC1CCCCC1)=CC=C2 MNX internals InChI (mnx) InChI=1/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-8-5-4-6-9-23)29(24)41-28(20)17-34(3)16-22-12-13-26-27(14-22)40-19-39-26/h7,10-14,20-21,23,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m1/s1 SMILES (mnx) [CH3:1][C@@H:20]1[CH2:15][N:35]([C@@H:21]([CH3:2])[CH2:18][OH:36])[C:30](=[O:37])[C:24]2=[C:29]([C:25]([NH:33][C:31](=[N:32][CH:23]3[CH2:8][CH2:5][CH2:4][CH2:6][CH2:9]3)[OH:38])=[CH:11][CH:7]=[CH:10]2)[O:41][C@@H:28]1[CH2:17][N:34]([CH3:3])[CH2:16][C:22]1=[CH:14][C:27]2=[C:26]([CH:13]=[CH:12]1)[O:39][CH2:19][O:40]2

Parent-child relations graph

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