EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:113582 - N-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide

ChEBI IDCHEBI:113582
ChEBI NameN-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide
Stars
DownloadsMolfile
FormulaC28H31FN6O5
Net Charge0
Average Mass550.591
Monoisotopic Mass550.23400
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C28H31FN6O5/c1-17-14-35(18(2)16-36)27(38)21-5-4-6-22(33-26(37)23-13-30-11-12-31-23)25(21)40-24(17)15-34(3)28(39)32-20-9-7-19(29)8-10-20/h4-13,17-18,24,36H,14-16H2,1-3H3,(H,32,39)(H,33,37)/t17-,18-,24+/m1/s1
InChIKeyCPPFQQQOTXHNMM-GGUMNFRJSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide (CHEBI:113582) is a ureas (CHEBI:47857)
Manual XrefsDatabases
LSM-25014LINCS