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CHEBI:111694 - 4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

ChEBI IDCHEBI:111694
ChEBI Name4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
Stars
DownloadsMolfile
FormulaC28H38N4O6
Net Charge0
Average Mass526.634
Monoisotopic Mass526.27913
SMILESCC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(C(=O)O)cc1)O2
InChIInChI=1S/C28H38N4O6/c1-17(2)29-28(37)30-22-10-11-24-23(12-22)26(34)32(19(4)16-33)13-18(3)25(38-24)15-31(5)14-20-6-8-21(9-7-20)27(35)36/h6-12,17-19,25,33H,13-16H2,1-5H3,(H,35,36)(H2,29,30,37)/t18-,19+,25-/m0/s1
InChIKeyIVCWXLSTMUVHLA-CEYNDMKZSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:111694) is a benzoic acids (CHEBI:22723)
Manual XrefsDatabases
LSM-23108LINCS