1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea

Properties Image MNX_ID MNXM339676 reference chebi:124783 formula C31H44N4O5 global charge 0 mol weight 552.716 InChIKey HDRLPDDVBLCGRV-DKGMKSHISA-N InChI InChI=1S/C31H44N4O5/c1-21-17-35(22(2)20-36)30(37)27-16-25(33-31(38)32-24-10-13-26(39-4)14-11-24)12-15-28(27)40-29(21)19-34(3)18-23-8-6-5-7-9-23/h10-16,21-23,29,36H,5-9,17-20H2,1-4H3,(H2,32,33,38)/t21-,22+,29+/m0/s1 SMILES COC1=CC=C(NC(=O)NC2=CC3=C(C=C2)O[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)C=C1 MNX internals InChI (mnx) InChI=1/C31H44N4O5/c1-21-17-35(22(2)20-36)30(37)27-16-25(33-31(38)32-24-10-13-26(39-4)14-11-24)12-15-28(27)40-29(21)19-34(3)18-23-8-6-5-7-9-23/h10-16,21-23,29,36H,5-9,17-20H2,1-4H3,(H2,32,33,38)/t21-,22+,29+/m0/s1 SMILES (mnx) [CH3:1][C@H:21]1[CH2:17][N:35]([C@H:22]([CH3:2])[CH2:20][OH:36])[C:30](=[O:37])[C:27]2=[C:28]([CH:15]=[CH:12][C:25]([N:33]=[C:31]([NH:32][C:24]3=[CH:11][CH:14]=[C:26]([O:39][CH3:4])[CH:13]=[CH:10]3)[OH:38])=[CH:16]2)[O:40][C@@H:29]1[CH2:19][N:34]([CH3:3])[CH2:18][CH:23]1[CH2:8][CH2:6][CH2:5][CH2:7][CH2:9]1

Parent-child relations graph

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