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CHEBI:126358 - 4-[[[(2S,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-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 IDCHEBI:126358
ChEBI Name4-[[[(2S,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
Stars
DownloadsMolfile
FormulaC31H42N4O6
Net Charge0
Average Mass566.699
Monoisotopic Mass566.31044
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H42N4O6/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-31(40)32-24-8-5-4-6-9-24)28(25)41-27(20)18-34(3)17-22-12-14-23(15-13-22)30(38)39/h7,10-15,20-21,24,27,36H,4-6,8-9,16-19H2,1-3H3,(H,38,39)(H2,32,33,40)/t20-,21+,27-/m1/s1
InChIKeyDHFYMYKOVLGPGL-PBDKAQRYSA-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-[[[(2S,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-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:126358) is a benzoic acids (CHEBI:22723)
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