CHEBI:94949 - 3-cyclohexyl-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-cyclohexyl-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
ChEBI ID CHEBI:94949
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)24-10-7-11-25(37-29(42)35-23-14-12-21(13-15-23)31(32,33)34)27(24)44-26(19)17-38(3)30(43)36-22-8-5-4-6-9-22/h7,10-15,19-20,22,26,40H,4-6,8-9,16-18H2,1-3H3,(H,36,43)(H2,35,37,42)/t19-,20-,26+/m0/s1
InChIKey KVTKEIYDKINGSH-CUVVAGTFSA-N
SMILES C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO
ChEBI Ontology
Outgoing 3-cyclohexyl-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea (CHEBI:94949) is a ureas (CHEBI:47857)
Manual Xref Database
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