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

Properties Image MNX_ID MNXM341220 reference chebi:94859 formula C31H40F3N5O5 global charge 0 mol weight 619.685 InChIKey YTDSYMZJLPPOGB-JVAFGIKQSA-N InChI InChI=1S/C31H40F3N5O5/c1-19-16-39(20(2)18-40)28(41)25-15-24(36-29(42)35-22-7-5-4-6-8-22)13-14-26(25)44-27(19)17-38(3)30(43)37-23-11-9-21(10-12-23)31(32,33)34/h9-15,19-20,22,27,40H,4-8,16-18H2,1-3H3,(H,37,43)(H2,35,36,42)/t19-,20+,27+/m1/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)C(=O)NC1=CC=C(C(F)(F)F)C=C1 MNX internals InChI (mnx) InChI=1/C31H40F3N5O5/c1-19-16-39(20(2)18-40)28(41)25-15-24(36-29(42)35-22-7-5-4-6-8-22)13-14-26(25)44-27(19)17-38(3)30(43)37-23-11-9-21(10-12-23)31(32,33)34/h9-15,19-20,22,27,40H,4-8,16-18H2,1-3H3,(H,37,43)(H2,35,36,42)/t19-,20+,27+/m1/s1 SMILES (mnx) [CH3:1][C@@H:19]1[CH2:16][N:39]([C@@H:20]([CH3:2])[CH2:18][OH:40])[C:28](=[O:41])[C:25]2=[C:26]([CH:14]=[CH:13][C:24]([NH:36][C:29](=[N:35][CH:22]3[CH2:7][CH2:5][CH2:4][CH2:6][CH2:8]3)[OH:42])=[CH:15]2)[O:44][C@H:27]1[CH2:17][N:38]([CH3:3])[C:30]([NH:37][C:23]1=[CH:12][CH:10]=[C:21]([C:31]([F:32])([F:33])[F:34])[CH:9]=[CH:11]1)=[O:43]

Parent-child relations graph

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