EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:127752 - N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide

ChEBI IDCHEBI:127752
ChEBI NameN-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide
Stars
DownloadsMolfile
FormulaC30H42N4O6
Net Charge0
Average Mass554.688
Monoisotopic Mass554.31044
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O
InChIInChI=1S/C30H42N4O6/c1-20-15-34(21(2)18-35)30(37)24-14-23(31-29(36)7-6-12-32(3)4)9-11-25(24)40-28(20)17-33(5)16-22-8-10-26-27(13-22)39-19-38-26/h8-11,13-14,20-21,28,35H,6-7,12,15-19H2,1-5H3,(H,31,36)/t20-,21+,28+/m0/s1
InChIKeyQIAXFYSMNZCFQH-BALWLHIASA-N
ChEBI Ontology
Outgoing Relation(s)
N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide (CHEBI:127752) is a benzodioxoles (CHEBI:38298)
Manual XrefsDatabases
LSM-39309LINCS