EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:130128 - 1-[(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]-3-propan-2-ylurea

ChEBI IDCHEBI:130128
ChEBI Name1-[(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]-3-propan-2-ylurea
Stars
DownloadsMolfile
FormulaC28H40N4O5
Net Charge0
Average Mass512.651
Monoisotopic Mass512.29987
SMILESCOc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C28H40N4O5/c1-18(2)29-28(35)30-22-9-12-25-24(13-22)27(34)32(20(4)17-33)14-19(3)26(37-25)16-31(5)15-21-7-10-23(36-6)11-8-21/h7-13,18-20,26,33H,14-17H2,1-6H3,(H2,29,30,35)/t19-,20+,26+/m0/s1
InChIKeyZELRDESQNQXQCO-OUDXUNEISA-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-[(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]-3-propan-2-ylurea (CHEBI:130128) is a aromatic amine (CHEBI:33860)
Manual XrefsDatabases
LSM-41678LINCS