1-[(2R,3S)-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-8-yl]-3-cyclohexylurea

Properties Image MNX_ID MNXM339260 reference chebi:111643 formula C31H42N4O6 global charge 0 mol weight 566.699 InChIKey WHPNVWBFVYVCKA-WURXVLGASA-N InChI InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)25-14-24(33-31(38)32-23-7-5-4-6-8-23)10-12-26(25)41-29(20)17-34(3)16-22-9-11-27-28(13-22)40-19-39-27/h9-14,20-21,23,29,36H,4-8,15-19H2,1-3H3,(H2,32,33,38)/t20-,21-,29-/m0/s1 SMILES C[C@H]1CN([C@@H](C)CO)C(=O)C2=C(C=CC(NC(=O)NC3CCCCC3)=C2)O[C@H]1CN(C)CC1=CC2=C(C=C1)OCO2 MNX internals InChI (mnx) InChI=1/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)25-14-24(33-31(38)32-23-7-5-4-6-8-23)10-12-26(25)41-29(20)17-34(3)16-22-9-11-27-28(13-22)40-19-39-27/h9-14,20-21,23,29,36H,4-8,15-19H2,1-3H3,(H2,32,33,38)/t20-,21-,29-/m0/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:25]2=[C:26]([CH:12]=[CH:10][C:24]([NH:33][C:31](=[N:32][CH:23]3[CH2:7][CH2:5][CH2:4][CH2:6][CH2:8]3)[OH:38])=[CH:14]2)[O:41][C@H:29]1[CH2:17][N:34]([CH3:3])[CH2:16][C:22]1=[CH:13][C:28]2=[C:27]([CH:11]=[CH:9]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