1-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea

Properties Image MNX_ID MNXM339687 reference chebi:108743 formula C27H39N5O5 global charge 0 mol weight 513.639 InChIKey RRKRQZMEMKUNGW-WOGXIUBCSA-N InChI InChI=1S/C27H39N5O5/c1-16-12-32(17(2)15-33)25(34)11-21-10-22(28-27(35)29-26-18(3)30-37-19(26)4)8-9-23(21)36-24(16)14-31(5)13-20-6-7-20/h8-10,16-17,20,24,33H,6-7,11-15H2,1-5H3,(H2,28,29,35)/t16-,17-,24+/m0/s1 SMILES CC1=NOC(C)=C1NC(=O)NC1=CC2=C(C=C1)O[C@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)C(=O)C2 MNX internals InChI (mnx) InChI=1/C27H39N5O5/c1-16-12-32(17(2)15-33)25(34)11-21-10-22(28-27(35)29-26-18(3)30-37-19(26)4)8-9-23(21)36-24(16)14-31(5)13-20-6-7-20/h8-10,16-17,20,24,33H,6-7,11-15H2,1-5H3,(H2,28,29,35)/t16-,17-,24+/m0/s1 SMILES (mnx) [CH3:1][C@H:16]1[CH2:12][N:32]([C@@H:17]([CH3:2])[CH2:15][OH:33])[C:25](=[O:34])[CH2:11][C:21]2=[C:23]([CH:9]=[CH:8][C:22]([NH:28][C:27](=[N:29][C:26]3=[C:19]([CH3:4])[O:37][N:30]=[C:18]3[CH3:3])[OH:35])=[CH:10]2)[O:36][C@@H:24]1[CH2:14][N:31]([CH3:5])[CH2:13][CH:20]1[CH2:6][CH2:7]1

Parent-child relations graph

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