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N-[2-[4-BENZYL-(2R)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS-NH-BN-HYDROCHLORIDE
SpectraBase Compound ID IRdbbPAnhXd
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-XIVJZRBJSA-N
Mol Weight 754.4 g/mol
Molecular Formula C42H52ClN7O4
Exact Mass 753.376931 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4dRYu74o4Fm
Name N-[2-[4-BENZYL-(2R)-[(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-XIVJZRBJSA-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 UWBT14804