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-8-yl]-3-propan-2-ylurea

Properties Image MNX_ID MNXM339639 reference chebi:124506 formula C27H36Cl2N4O4 global charge 0 mol weight 551.515 InChIKey CQBKMVFNFUTWMH-YYULODDRSA-N InChI InChI=1S/C27H36Cl2N4O4/c1-16(2)30-27(36)31-20-7-9-24-21(11-20)26(35)33(18(4)15-34)12-17(3)25(37-24)14-32(5)13-19-6-8-22(28)23(29)10-19/h6-11,16-18,25,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18+,25+/m0/s1 SMILES CC(C)NC(=O)NC1=CC2=C(C=C1)O[C@H](CN(C)CC1=CC(Cl)=C(Cl)C=C1)[C@@H](C)CN([C@H](C)CO)C2=O MNX internals InChI (mnx) InChI=1/C27H36Cl2N4O4/c1-16(2)30-27(36)31-20-7-9-24-21(11-20)26(35)33(18(4)15-34)12-17(3)25(37-24)14-32(5)13-19-6-8-22(28)23(29)10-19/h6-11,16-18,25,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18+,25+/m0/s1 SMILES (mnx) [CH3:1][CH:16]([CH3:2])[N:30]=[C:27]([NH:31][C:20]1=[CH:11][C:21]2=[C:24]([CH:9]=[CH:7]1)[O:37][C@H:25]([CH2:14][N:32]([CH3:5])[CH2:13][C:19]1=[CH:10][C:23]([Cl:29])=[C:22]([Cl:28])[CH:8]=[CH:6]1)[C@@H:17]([CH3:3])[CH2:12][N:33]([C@H:18]([CH3:4])[CH2:15][OH:34])[C:26]2=[O:35])[OH:36]

Parent-child relations graph

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