![#4;4-[5-[[2-[2-(4-AMINO-4-CARBOXYBUTANOYLAMINO)-2-(CARBOXYMETHYLCARBAMOYL)-ETHYLSULFANYL]-ETHYL]-(2-HYDROXYETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]](/api/spectrum/IwtjF261Ptz/structure.png?h=300&w=458 "#4;4-[5-[[2-[2-(4-AMINO-4-CARBOXYBUTANOYLAMINO)-2-(CARBOXYMETHYLCARBAMOYL)-ETHYLSULFANYL]-ETHYL]-(2-HYDROXYETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]")
| SpectraBase Compound ID | EthJTnRaySD |
|---|---|
| InChI | InChI=1S/C26H38N6O9S/c1-31-20-7-5-16(13-18(20)29-21(31)3-2-4-23(35)36)32(9-11-33)10-12-42-15-19(25(39)28-14-24(37)38)30-22(34)8-6-17(27)26(40)41/h5,7,13,17,19,33H,2-4,6,8-12,14-15,27H2,1H3,(H,28,39)(H,30,34)(H,35,36)(H,37,38)(H,40,41)/t17-,19-/m0/s1 |
| InChIKey | DIAHDZATTOUFDG-HKUYNNGSSA-N |
| Mol Weight | 610.7 g/mol |
| Molecular Formula | C26H38N6O9S |
| Exact Mass | 610.242098 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IwtjF261Ptz |
|---|---|
| Name | #4;4-[5-[[2-[2-(4-AMINO-4-CARBOXYBUTANOYLAMINO)-2-(CARBOXYMETHYLCARBAMOYL)-ETHYLSULFANYL]-ETHYL]-(2-HYDROXYETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL] |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C26H38N6O9S |
| InChI | InChI=1S/C26H38N6O9S/c1-31-20-7-5-16(13-18(20)29-21(31)3-2-4-23(35)36)32(9-11-33)10-12-42-15-19(25(39)28-14-24(37)38)30-22(34)8-6-17(27)26(40)41/h5,7,13,17,19,33H,2-4,6,8-12,14-15,27H2,1H3,(H,28,39)(H,30,34)(H,35,36)(H,37,38)(H,40,41)/t17-,19-/m0/s1 |
| InChIKey | DIAHDZATTOUFDG-HKUYNNGSSA-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 | 610.683 g/mol |
| Source File Reference | UWLU74099 |