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4-[5-[[(2-AMINO-2-CARBOXYETHYLSULFANYL)-ETHYL]-(2'-CHLOROETHYL)]-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID
SpectraBase Compound ID 7Aq0gdPmfaF
InChI InChI=1S/C19H27ClN4O4S/c1-23-16-6-5-13(11-15(16)22-17(23)3-2-4-18(25)26)24(8-7-20)9-10-29-12-14(21)19(27)28/h5-6,11,14H,2-4,7-10,12,21H2,1H3,(H,25,26)(H,27,28)/t14-/m0/s1
InChIKey RNESDNSXCCJHDL-AWEZNQCLSA-N
Mol Weight 442.96 g/mol
Molecular Formula C19H27ClN4O4S
Exact Mass 442.144154 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3yMKaPvlujy
Name 4-[5-[[(2-AMINO-2-CARBOXYETHYLSULFANYL)-ETHYL]-(2'-CHLOROETHYL)]-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID
Compound Number 2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C19H27ClN4O4S
InChI InChI=1S/C19H27ClN4O4S/c1-23-16-6-5-13(11-15(16)22-17(23)3-2-4-18(25)26)24(8-7-20)9-10-29-12-14(21)19(27)28/h5-6,11,14H,2-4,7-10,12,21H2,1H3,(H,25,26)(H,27,28)/t14-/m0/s1
InChIKey RNESDNSXCCJHDL-AWEZNQCLSA-N
Literature Reference Author J.TEICHERT,R.SOHR,F.BAUMANN,L.HENNIG,K.MERKLE,K.CACA,R.PREIS S
Literature Reference Citation DRUG.MET.DISP.,33,984(2005)
Literature Reference DOI 10.1124/dmd.105.003624
Molecular Weight 442.961 g/mol
Source File Reference UWLU74250