EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:130028 - N-(2-aminophenyl)-N'-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide

ChEBI IDCHEBI:130028
ChEBI NameN-(2-aminophenyl)-N'-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
Stars
DownloadsMolfile
FormulaC36H45Cl2N5O5
Net Charge0
Average Mass698.692
Monoisotopic Mass697.27977
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H45Cl2N5O5/c1-23-19-43(24(2)22-44)36(47)26-10-9-13-31(35(26)48-32(23)21-42(3)20-25-16-17-27(37)28(38)18-25)41-34(46)15-6-4-5-14-33(45)40-30-12-8-7-11-29(30)39/h7-13,16-18,23-24,32,44H,4-6,14-15,19-22,39H2,1-3H3,(H,40,45)(H,41,46)/t23-,24+,32+/m1/s1
InChIKeyKPNIWBUOMWGGPJ-FXZPAHAQSA-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)
N-(2-aminophenyl)-N'-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (CHEBI:130028) is a aromatic amide (CHEBI:62733)
N-(2-aminophenyl)-N'-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (CHEBI:130028) is a aromatic amine (CHEBI:33860)
Manual XrefsDatabases
LSM-41579LINCS