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4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHYLSULFANYL]-ETHYL]-(2-HYDROXYETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID

View entire compound with spectra: 1 NMR

4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHYLSULFANYL]-ETHYL]-(2-HYDROXYETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID
SpectraBase Compound ID AzfzMqP3IHg
InChI InChI=1S/C21H30N4O6S/c1-14(27)22-17(21(30)31)13-32-11-9-25(8-10-26)15-6-7-18-16(12-15)23-19(24(18)2)4-3-5-20(28)29/h6-7,12,17,26H,3-5,8-11,13H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)/t17-/m0/s1
InChIKey PGRVYPVQKVGNHS-KRWDZBQOSA-N
Mol Weight 466.55 g/mol
Molecular Formula C21H30N4O6S
Exact Mass 466.188606 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID J1uiqEDyLB7
Name 4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHYLSULFANYL]-ETHYL]-(2-HYDROXYETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID
Compound Number 11
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C21H30N4O6S
InChI InChI=1S/C21H30N4O6S/c1-14(27)22-17(21(30)31)13-32-11-9-25(8-10-26)15-6-7-18-16(12-15)23-19(24(18)2)4-3-5-20(28)29/h6-7,12,17,26H,3-5,8-11,13H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)/t17-/m0/s1
InChIKey PGRVYPVQKVGNHS-KRWDZBQOSA-N
Literature Reference Author J.TEICHERT,R.SOHR,L.HENNIG,F.BAUMANN,K.SCHOPPMEYER,U.PATZAK, R.PREISS
Literature Reference Citation DRUG.MET.DISP.,37,292(2009)
Literature Reference DOI 10.1124/dmd.108.022855
Molecular Weight 466.552 g/mol
Source File Reference UWLU74103