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CHEBI:113810 - 1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea

ChEBI IDCHEBI:113810
ChEBI Name1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea
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DownloadsMolfile
FormulaC30H39N5O6
Net Charge0
Average Mass565.671
Monoisotopic Mass565.29003
SMILESCOc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C30H39N5O6/c1-18-14-35(19(2)17-36)29(37)25-13-23(31-30(38)32-28-20(3)33-41-21(28)4)9-12-26(25)40-27(18)16-34(5)15-22-7-10-24(39-6)11-8-22/h7-13,18-19,27,36H,14-17H2,1-6H3,(H2,31,32,38)/t18-,19+,27+/m0/s1
InChIKeyBCKUAPRXEALVIM-DSNGTPCMSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea (CHEBI:113810) is a aromatic amine (CHEBI:33860)
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