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CHEBI:40411 - 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AMINO]-BENZOIC ACID

Default Structure
ChEBI IDCHEBI:40411
ChEBI Name2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AMINO]-BENZOIC ACID
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC32H40N4O10S
Net Charge0
Average Mass672.757
Monoisotopic Mass672.24651
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(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])SC([H])([H])[H])N([H])C(=O)C([H])([H])[H])c([H])c1C([H])([H])C([H])([H])[H]
InChIInChI=1S/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24-/m0/s1
InChIKeyJYWLVKREVMTEJA-ZEQRLZLVSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AMINO]-BENZOIC ACID (CHEBI:40411) is a unclassifieds (CHEBI:27189)
Synonyms  Source
2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AMINO]-BENZOIC ACIDPDBeChem
2-[(4-{(2S)-2-(acetylamino)-3-[(5-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino}-5-oxopentyl)amino]-3-oxopropyl}-2-ethylphenyl)(carboxycarbonyl)amino]benzoic acidPDBeChem
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