For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHANESULFINYL]-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-CARBOXYETHANESULFINYL]-ETHYL]-(2-HYDROXYETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID
SpectraBase Compound ID E3CptjcZT9a
InChI InChI=1S/2C21H30N4O7S/c2*1-14(27)22-17(21(30)31)13-33(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/h2*6-7,12,17,26H,3-5,8-11,13H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)/t2*17-,33?/m00/s1
InChIKey FCUQCLPXHNTFNY-SOXGLTPUSA-N
Mol Weight 965.1 g/mol
Molecular Formula C42H60N8O14S2
Exact Mass 964.367041 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID BTFF9ghcFAt
Name 4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHANESULFINYL]-ETHYL]-(2-HYDROXYETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID
Compound Number 13
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C42H60N8O14S2
InChI InChI=1S/2C21H30N4O7S/c2*1-14(27)22-17(21(30)31)13-33(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/h2*6-7,12,17,26H,3-5,8-11,13H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)/t2*17-,33?/m00/s1
InChIKey FCUQCLPXHNTFNY-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 965.104 g/mol
Source File Reference UWLU74105