![#3;4-[5-[BIS-[2-[2-(4-AMINO-4-CARBOXYBUTANOYLAMINO)-2-(CARBOXYMETHYLCARBAMOYL)-ETHYLSULFANYL]-ETHYL]-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACI](/api/spectrum/KjBPSabOrOC/structure.png?h=300&w=458 "#3;4-[5-[BIS-[2-[2-(4-AMINO-4-CARBOXYBUTANOYLAMINO)-2-(CARBOXYMETHYLCARBAMOYL)-ETHYLSULFANYL]-ETHYL]-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACI")
| SpectraBase Compound ID | XPR1ry23AF |
|---|---|
| InChI | InChI=1S/C36H53N9O14S2/c1-44-26-8-5-20(15-23(26)41-27(44)3-2-4-30(48)49)45(11-13-60-18-24(33(54)39-16-31(50)51)42-28(46)9-6-21(37)35(56)57)12-14-61-19-25(34(55)40-17-32(52)53)43-29(47)10-7-22(38)36(58)59/h5,8,15,21-22,24-25H,2-4,6-7,9-14,16-19,37-38H2,1H3,(H,39,54)(H,40,55)(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,56,57)(H,58,59)/t21-,22-,24-,25-/m0/s1 |
| InChIKey | BYTSWSLJXSORGL-TWVZQSRDSA-N |
| Mol Weight | 900.0 g/mol |
| Molecular Formula | C36H53N9O14S2 |
| Exact Mass | 899.31534 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KjBPSabOrOC |
|---|---|
| Name | #3;4-[5-[BIS-[2-[2-(4-AMINO-4-CARBOXYBUTANOYLAMINO)-2-(CARBOXYMETHYLCARBAMOYL)-ETHYLSULFANYL]-ETHYL]-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACI |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H53N9O14S2 |
| InChI | InChI=1S/C36H53N9O14S2/c1-44-26-8-5-20(15-23(26)41-27(44)3-2-4-30(48)49)45(11-13-60-18-24(33(54)39-16-31(50)51)42-28(46)9-6-21(37)35(56)57)12-14-61-19-25(34(55)40-17-32(52)53)43-29(47)10-7-22(38)36(58)59/h5,8,15,21-22,24-25H,2-4,6-7,9-14,16-19,37-38H2,1H3,(H,39,54)(H,40,55)(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,56,57)(H,58,59)/t21-,22-,24-,25-/m0/s1 |
| InChIKey | BYTSWSLJXSORGL-TWVZQSRDSA-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 | 899.989 g/mol |
| Source File Reference | UWLU74098 |