EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:111487 - N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide

ChEBI IDCHEBI:111487
ChEBI NameN-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide
Stars
DownloadsMolfile
FormulaC30H34N4O6
Net Charge0
Average Mass546.624
Monoisotopic Mass546.24783
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C30H34N4O6/c1-19-14-34(20(2)17-35)30(37)24-13-23(32-29(36)22-8-10-31-11-9-22)5-7-25(24)40-28(19)16-33(3)15-21-4-6-26-27(12-21)39-18-38-26/h4-13,19-20,28,35H,14-18H2,1-3H3,(H,32,36)/t19-,20+,28-/m1/s1
InChIKeyVPWIZKHQYUSQSD-NKQBKRSGSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide (CHEBI:111487) is a benzodioxoles (CHEBI:38298)
Manual XrefsDatabases
LSM-22943LINCS