![#2;4-[5-[[2-[2-(4-AMINO-4-CARBOXYBUTANOYLAMINO)-2-(CARBOXYMETHYLCARBAMOYL)-ETHYLSULFANYL]-ETHYL]-(2-CHLOROETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-](/api/spectrum/vpIoCrn7r/structure.png?h=300&w=458 "#2;4-[5-[[2-[2-(4-AMINO-4-CARBOXYBUTANOYLAMINO)-2-(CARBOXYMETHYLCARBAMOYL)-ETHYLSULFANYL]-ETHYL]-(2-CHLOROETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-")
| SpectraBase Compound ID | 5rSeHPajIDH |
|---|---|
| InChI | InChI=1S/C26H37ClN6O8S/c1-32-20-7-5-16(13-18(20)30-21(32)3-2-4-23(35)36)33(10-9-27)11-12-42-15-19(25(39)29-14-24(37)38)31-22(34)8-6-17(28)26(40)41/h5,7,13,17,19H,2-4,6,8-12,14-15,28H2,1H3,(H,29,39)(H,31,34)(H,35,36)(H,37,38)(H,40,41)/t17-,19-/m0/s1 |
| InChIKey | UTRBKRUFUMZYCF-HKUYNNGSSA-N |
| Mol Weight | 629.1 g/mol |
| Molecular Formula | C26H37ClN6O8S |
| Exact Mass | 628.208211 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | vpIoCrn7r |
|---|---|
| Name | #2;4-[5-[[2-[2-(4-AMINO-4-CARBOXYBUTANOYLAMINO)-2-(CARBOXYMETHYLCARBAMOYL)-ETHYLSULFANYL]-ETHYL]-(2-CHLOROETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]- |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C26H37ClN6O8S |
| InChI | InChI=1S/C26H37ClN6O8S/c1-32-20-7-5-16(13-18(20)30-21(32)3-2-4-23(35)36)33(10-9-27)11-12-42-15-19(25(39)29-14-24(37)38)31-22(34)8-6-17(28)26(40)41/h5,7,13,17,19H,2-4,6,8-12,14-15,28H2,1H3,(H,29,39)(H,31,34)(H,35,36)(H,37,38)(H,40,41)/t17-,19-/m0/s1 |
| InChIKey | UTRBKRUFUMZYCF-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 | 629.128 g/mol |
| Source File Reference | UWLU74097 |