CHEBI:95281 - 1-[[(2R,3S)-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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-[[(2R,3S)-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
ChEBI ID CHEBI:95281
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C31H40F3N5O5
Net Charge 0
Average Mass 619.676
Monoisotopic Mass 619.29815
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-/m0/s1
InChIKey YTDSYMZJLPPOGB-OSOCVKALSA-N
SMILES C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO
ChEBI Ontology
Outgoing 1-[[(2R,3S)-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 (CHEBI:95281) is a ureas (CHEBI:47857)
Manual Xref Database
LSM-6614 LINCS
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