CHEBI:126335 - 1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea
ChEBI ID CHEBI:126335
Stars This entity has been manually annotated by a third party.
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Formula C30H36F3N5O5
Net Charge 0
Average Mass 603.634
Monoisotopic Mass 603.26685
InChI InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)24-12-23(34-29(41)35-27-19(3)36-43-20(27)4)10-11-25(24)42-26(17)15-37(5)14-21-6-8-22(9-7-21)30(31,32)33/h6-12,17-18,26,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18+,26+/m1/s1
InChIKey SUHQAMSFJCSMJM-ZENTWMBTSA-N
SMILES C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO
ChEBI Ontology
Outgoing 1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea (CHEBI:126335) is a (trifluoromethyl)benzenes (CHEBI:83565)
Manual Xref Database
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