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

View entire compound with spectra: 1 NMR

4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHANESULFINYL]-ETHYL]-(2-CHLOROETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID
SpectraBase Compound ID BCTSXOuPkP5
InChI InChI=1S/2C21H29ClN4O6S/c2*1-14(27)23-17(21(30)31)13-33(32)11-10-26(9-8-22)15-6-7-18-16(12-15)24-19(25(18)2)4-3-5-20(28)29/h2*6-7,12,17H,3-5,8-11,13H2,1-2H3,(H,23,27)(H,28,29)(H,30,31)/t2*17-,33?/m00/s1
InChIKey JHIMCOYEBJOFAJ-SOXGLTPUSA-N
Mol Weight 1002.0 g/mol
Molecular Formula C42H58Cl2N8O12S2
Exact Mass 1000.299267 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9HkB1QiTL0k
Name 4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHANESULFINYL]-ETHYL]-(2-CHLOROETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID
Compound Number 12
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C42H58Cl2N8O12S2
InChI InChI=1S/2C21H29ClN4O6S/c2*1-14(27)23-17(21(30)31)13-33(32)11-10-26(9-8-22)15-6-7-18-16(12-15)24-19(25(18)2)4-3-5-20(28)29/h2*6-7,12,17H,3-5,8-11,13H2,1-2H3,(H,23,27)(H,28,29)(H,30,31)/t2*17-,33?/m00/s1
InChIKey JHIMCOYEBJOFAJ-SOXGLTPUSA-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 1001.995 g/mol
Source File Reference UWLU74104