EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:111699 - 1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea

ChEBI IDCHEBI:111699
ChEBI Name1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
Stars
DownloadsMolfile
FormulaC22H31N5O5
Net Charge0
Average Mass445.520
Monoisotopic Mass445.23252
SMILESCNC[C@@H]1Oc2c(NC(=O)Nc3c(C)noc3C)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)16-7-6-8-17(20(16)31-18(12)9-23-5)24-22(30)25-19-14(3)26-32-15(19)4/h6-8,12-13,18,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13+,18+/m1/s1
InChIKeyMPDMLCBONFVZSW-VBHSOAQHSA-N
ChEBI Ontology
Outgoing Relation(s)
1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea (CHEBI:111699) is a aromatic ether (CHEBI:35618)
Manual XrefsDatabases
LSM-23113LINCS