EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:40121 - 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC ACID

Default Structure
ChEBI IDCHEBI:40121
ChEBI Name3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC ACID
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC40H37N3O10
Net Charge0
Average Mass719.747
Monoisotopic Mass719.24789
SMILES[H]OC(=O)C(=O)N(c1c([H])c([H])c([H])c([H])c1C(=O)O[H])c1c([H])c([H])c(C([H])([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Oc2c(C(=O)O[H])c([H])c3c([H])c([H])c([H])c([H])c3c2[H])N([H])C(=O)C([H])([H])[H])c2c([H])c([H])c([H])c([H])c12
InChIInChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)/t32-/m0/s1
InChIKeyURRKGBLRIVECAH-YTTGMZPUSA-N
ChEBI Ontology
Outgoing Relation(s)
3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC ACID (CHEBI:40121) is a unclassifieds (CHEBI:27189)
Synonyms  Source
3-[(5-{[(2S)-2-(acetylamino)-3-{4-[(carboxycarbonyl)(2-carboxyphenyl)amino]naphthalen-1-yl}propanoyl]amino}pentyl)oxy]naphthalene-2-carboxylic acid (non-preferred name)PDBeChem
3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC ACIDPDBeChem
Manual XrefsDatabases
515PDBeChem