![N-[2-[4-BENZYL-(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS-NH-BN-HYDROCHLORIDE](/api/spectrum/8Q5xKkChbPT/structure.png?h=300&w=458 "N-[2-[4-BENZYL-(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS-NH-BN-HYDROCHLORIDE")
| SpectraBase Compound ID | 7kr3V4lTV0J |
|---|---|
| InChI | InChI=1S/C42H51N7O4.ClH/c43-24-14-13-23-36(41(52)44-26-33-17-7-2-8-18-33)46-39(50)30-48-31-40(51)49(28-35-21-11-4-12-22-35)29-38(48)37(25-32-15-5-1-6-16-32)47-42(53)45-27-34-19-9-3-10-20-34;/h1-12,15-22,36-38H,13-14,23-31,43H2,(H,44,52)(H,46,50)(H2,45,47,53);1H/t36?,37-,38-;/m0./s1 |
| InChIKey | IPWLXGLKKLRJDR-VVDJBGIMSA-N |
| Mol Weight | 754.4 g/mol |
| Molecular Formula | C42H52ClN7O4 |
| Exact Mass | 753.376931 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8Q5xKkChbPT |
|---|---|
| Name | N-[2-[4-BENZYL-(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS-NH-BN-HYDROCHLORIDE |
| Compound Number | 20B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H52ClN7O4 |
| InChI | InChI=1S/C42H51N7O4.ClH/c43-24-14-13-23-36(41(52)44-26-33-17-7-2-8-18-33)46-39(50)30-48-31-40(51)49(28-35-21-11-4-12-22-35)29-38(48)37(25-32-15-5-1-6-16-32)47-42(53)45-27-34-19-9-3-10-20-34;/h1-12,15-22,36-38H,13-14,23-31,43H2,(H,44,52)(H,46,50)(H2,45,47,53);1H/t36?,37-,38-;/m0./s1 |
| InChIKey | IPWLXGLKKLRJDR-VVDJBGIMSA-N |
| Literature Reference Author | A.M.VALDIVIELSO,M.T.GARCIA-LOPEZ,M.GUTIERREZ-RODRIGUEZ,R.HER RANZ |
| Literature Reference Citation | MOLECULES,19,4814(2014) |
| Literature Reference DOI | 10.3390/molecules19044814 |
| Molecular Weight | 754.372 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWBT14805 |