CHEBI:123645 - 4,4,4-trifluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4,4,4-trifluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
ChEBI ID CHEBI:123645
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C29H38F3N3O5
Net Charge 0
Average Mass 565.625
Monoisotopic Mass 565.27636
InChI InChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20-,26+/m0/s1
InChIKey IUJLOVQYFFXLDN-CUVVAGTFSA-N
SMILES C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 4,4,4-trifluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide (CHEBI:123645) is a aromatic amine (CHEBI:33860)
Manual Xref Database
LSM-35087 LINCS
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