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CHEBI:39878 - 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE

Default Structure
ChEBI IDCHEBI:39878
ChEBI Name3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE
Stars
Last Modified17 October 2009
DownloadsMolfile
FormulaC29H34FN3O6S
Net Charge0
Average Mass571.671
Monoisotopic Mass571.21524
SMILES[H]c1c([H])c([H])c(C([H])([H])S(=O)(=O)Oc2c([H])c(OC([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])c([H])c(C(=O)N([H])[C@@]([H])(c3c([H])c([H])c(F)c([H])c3[H])C([H])([H])[H])c2[H])c([H])c1[H]
InChIInChI=1S/C29H34FN3O6S/c1-21(23-10-12-25(30)13-11-23)33-29(35)24-16-26(38-19-28(34)32-15-7-3-6-14-31)18-27(17-24)39-40(36,37)20-22-8-4-2-5-9-22/h2,4-5,8-13,16-18,21H,3,6-7,14-15,19-20,31H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
InChIKeyUUMRCVIXZFKZAU-OAQYLSRUSA-N
ChEBI Ontology
Outgoing Relation(s)
3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE (CHEBI:39878) is a unclassifieds (CHEBI:27189)
Synonyms  Source
3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATEPDBeChem
3-{2-[(5-aminopentyl)amino]-2-oxoethoxy}-5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}phenyl phenylmethanesulfonatePDBeChem
Manual XrefsDatabases
32PPDBeChem