![#15;4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHANESULFANYL]-ETHYL]-[2-(2-AMINO-2-CARBOXYETHYLSULFINYL)-ETHYL]-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID](/api/spectrum/58c1dosdngt/structure.png?h=300&w=458 "#15;4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHANESULFANYL]-ETHYL]-[2-(2-AMINO-2-CARBOXYETHYLSULFINYL)-ETHYL]-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID")
| SpectraBase Compound ID | 4BaI2Dq4dSo |
|---|---|
| InChI | InChI=1S/2C24H35N5O8S2/c2*1-15(30)26-19(24(35)36)14-39(37)11-9-29(8-10-38-13-17(25)23(33)34)16-6-7-20-18(12-16)27-21(28(20)2)4-3-5-22(31)32/h2*6-7,12,17,19H,3-5,8-11,13-14,25H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)(H,35,36)/t2*17-,19-,39?/m00/s1 |
| InChIKey | NHTZQWHAAAYSSA-LDOBOEBESA-N |
| Mol Weight | 1171.4 g/mol |
| Molecular Formula | C48H70N10O16S4 |
| Exact Mass | 1170.385411 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 58c1dosdngt |
|---|---|
| Name | #15;4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHANESULFANYL]-ETHYL]-[2-(2-AMINO-2-CARBOXYETHYLSULFINYL)-ETHYL]-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C48H70N10O16S4 |
| InChI | InChI=1S/2C24H35N5O8S2/c2*1-15(30)26-19(24(35)36)14-39(37)11-9-29(8-10-38-13-17(25)23(33)34)16-6-7-20-18(12-16)27-21(28(20)2)4-3-5-22(31)32/h2*6-7,12,17,19H,3-5,8-11,13-14,25H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)(H,35,36)/t2*17-,19-,39?/m00/s1 |
| InChIKey | NHTZQWHAAAYSSA-LDOBOEBESA-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 | 1171.381 g/mol |
| Source File Reference | UWLU74107 |