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CHEBI:40352 - 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACID

Default Structure
ChEBI IDCHEBI:40352
ChEBI Name2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACID
Stars
Last Modified17 October 2009
DownloadsMolfile
FormulaC35H36FN3O9
Net Charge0
Average Mass661.683
Monoisotopic Mass661.24356
SMILES[H]OC(=O)C(F)(C(=O)O[H])c1c([H])c([H])c(C([H])([H])[C@@]([H])(C(=O)N([H])[C@]2([H])C(=O)N(C([H])([H])c3c([H])c([H])c(-c4c([H])c([H])c([H])c([H])c4[H])c([H])c3[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])N([H])C(=O)C([H])([H])[H])c([H])c1C(=O)OC([H])([H])[H]
InChIInChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1
InChIKeyRLLAUERCSKPFGD-VMPREFPWSA-N
ChEBI Ontology
Outgoing Relation(s)
2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACID (CHEBI:40352) is a unclassifieds (CHEBI:27189)
Synonyms  Source
2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACIDPDBeChem
{4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-(methoxycarbonyl)phenyl}(fluoro)propanedioic acidPDBeChem
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