CHEBI:128340 - 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
ChEBI ID CHEBI:128340
Stars This entity has been manually annotated by a third party.
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Formula C33H37F3N4O6
Net Charge 0
Average Mass 642.667
Monoisotopic Mass 642.26652
InChI InChI=1S/C33H37F3N4O6/c1-20-16-40(21(2)19-41)30(42)15-24-14-27(38-32(45)37-26-10-8-25(9-11-26)33(34,35)36)12-13-28(24)46-29(20)18-39(3)17-22-4-6-23(7-5-22)31(43)44/h4-14,20-21,29,41H,15-19H2,1-3H3,(H,43,44)(H2,37,38,45)/t20-,21+,29+/m0/s1
InChIKey SKCLKWXALHCSPG-BNJCFXFUSA-N
SMILES C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO
ChEBI Ontology
Outgoing 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:128340) is a ureas (CHEBI:47857)
Manual Xref Database
LSM-39895 LINCS
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