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N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ARG-NH-BN
SpectraBase Compound ID 4o4qNtdEeEQ
InChI InChI=1S/C41H49N9O4/c42-40(43)44-23-13-22-34(39(53)45-25-31-16-7-2-8-17-31)47-37(51)28-49-29-38(52)50(26-32-18-9-3-10-19-32)27-36(49)35(24-30-14-5-1-6-15-30)48-41(54)46-33-20-11-4-12-21-33/h1-12,14-21,34-36H,13,22-29H2,(H,45,53)(H,47,51)(H4,42,43,44)(H2,46,48,54)/t34?,35-,36-/m0/s1
InChIKey GTHKHMIGVOKJHE-NXSNGYACSA-N
Mol Weight 731.9 g/mol
Molecular Formula C41H49N9O4
Exact Mass 731.390751 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4FAq160b4Py
Name N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ARG-NH-BN
Compound Number 19C
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C41H49N9O4
InChI InChI=1S/C41H49N9O4/c42-40(43)44-23-13-22-34(39(53)45-25-31-16-7-2-8-17-31)47-37(51)28-49-29-38(52)50(26-32-18-9-3-10-19-32)27-36(49)35(24-30-14-5-1-6-15-30)48-41(54)46-33-20-11-4-12-21-33/h1-12,14-21,34-36H,13,22-29H2,(H,45,53)(H,47,51)(H4,42,43,44)(H2,46,48,54)/t34?,35-,36-/m0/s1
InChIKey GTHKHMIGVOKJHE-NXSNGYACSA-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 731.898 g/mol
Solvent DMSO-D6
Source File Reference UWBT14807