CHEBI:123971 - 4-[[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-[[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
ChEBI ID CHEBI:123971
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C26H35N3O5
Net Charge 0
Average Mass 469.574
Monoisotopic Mass 469.25767
InChI InChI=1S/C26H35N3O5/c1-17-13-29(18(2)16-30)25(31)21-7-6-8-22(27(3)4)24(21)34-23(17)15-28(5)14-19-9-11-20(12-10-19)26(32)33/h6-12,17-18,23,30H,13-16H2,1-5H3,(H,32,33)/t17-,18-,23+/m0/s1
InChIKey UVOFBRDPHAWRDI-IUKKYPGJSA-N
SMILES C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 4-[[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:123971) is a benzoic acids (CHEBI:22723)
Manual Xref Database
LSM-35413 LINCS
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