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CHEBI:40164 - 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID

Default Structure
ChEBI IDCHEBI:40164
ChEBI Name2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC27H32N4O9S
Net Charge0
Average Mass588.639
Monoisotopic Mass588.18900
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])[H])N([H])S(=O)(=O)C([H])([H])[H])c([H])c1/C([H])=C(\[H])C(=O)N([H])[H]
InChIInChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+/t20-/m0/s1
InChIKeyFSRCMOQVSVRBJH-RPAADVPWSA-N
ChEBI Ontology
Outgoing Relation(s)
2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID (CHEBI:40164) is a unclassifieds (CHEBI:27189)
Synonyms  Source
2-[{2-[(1E)-3-amino-3-oxoprop-1-en-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(carboxycarbonyl)amino]benzoic acidPDBeChem
2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACIDPDBeChem
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