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]-3-(4-fluorophenyl)-1-methylurea

Properties Image MNX_ID MNXM341221 reference chebi:124894 formula C30H40FN5O5 global charge 0 mol weight 569.678 InChIKey ZRCDNGSFFJIYNS-JVAFGIKQSA-N InChI InChI=1S/C30H40FN5O5/c1-19-16-36(20(2)18-37)28(38)25-15-24(33-29(39)32-22-7-5-4-6-8-22)13-14-26(25)41-27(19)17-35(3)30(40)34-23-11-9-21(31)10-12-23/h9-15,19-20,22,27,37H,4-8,16-18H2,1-3H3,(H,34,40)(H2,32,33,39)/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(F)C=C1 MNX internals InChI (mnx) InChI=1/C30H40FN5O5/c1-19-16-36(20(2)18-37)28(38)25-15-24(33-29(39)32-22-7-5-4-6-8-22)13-14-26(25)41-27(19)17-35(3)30(40)34-23-11-9-21(31)10-12-23/h9-15,19-20,22,27,37H,4-8,16-18H2,1-3H3,(H,34,40)(H2,32,33,39)/t19-,20+,27+/m1/s1 SMILES (mnx) [CH3:1][C@@H:19]1[CH2:16][N:36]([C@@H:20]([CH3:2])[CH2:18][OH:37])[C:28](=[O:38])[C:25]2=[C:26]([CH:14]=[CH:13][C:24]([NH:33][C:29](=[N:32][CH:22]3[CH2:7][CH2:5][CH2:4][CH2:6][CH2:8]3)[OH:39])=[CH:15]2)[O:41][C@H:27]1[CH2:17][N:35]([CH3:3])[C:30]([NH:34][C:23]1=[CH:12][CH:10]=[C:21]([F:31])[CH:9]=[CH:11]1)=[O:40]

Parent-child relations graph

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