![N-[2-[4-BENZYL-(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN-NH-BN-HYDROCHLORIDE](/api/spectrum/4Y8EWCSOBX8/structure.png?h=300&w=458 "N-[2-[4-BENZYL-(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN-NH-BN-HYDROCHLORIDE")
| SpectraBase Compound ID | 6zBvDfdMKH1 |
|---|---|
| InChI | InChI=1S/C41H49N7O4.ClH/c42-23-13-22-35(40(51)43-25-32-16-7-2-8-17-32)45-38(49)29-47-30-39(50)48(27-34-20-11-4-12-21-34)28-37(47)36(24-31-14-5-1-6-15-31)46-41(52)44-26-33-18-9-3-10-19-33;/h1-12,14-21,35-37H,13,22-30,42H2,(H,43,51)(H,45,49)(H2,44,46,52);1H/t35?,36-,37-;/m0./s1 |
| InChIKey | ZTWQPYQCMIVBNW-CSKPZWQUSA-N |
| Mol Weight | 740.3 g/mol |
| Molecular Formula | C41H50ClN7O4 |
| Exact Mass | 739.361281 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4Y8EWCSOBX8 |
|---|---|
| Name | N-[2-[4-BENZYL-(2S)-[(1S)-(3-BENZYLUREIDO)-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ORN-NH-BN-HYDROCHLORIDE |
| Compound Number | 20A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C41H50ClN7O4 |
| InChI | InChI=1S/C41H49N7O4.ClH/c42-23-13-22-35(40(51)43-25-32-16-7-2-8-17-32)45-38(49)29-47-30-39(50)48(27-34-20-11-4-12-21-34)28-37(47)36(24-31-14-5-1-6-15-31)46-41(52)44-26-33-18-9-3-10-19-33;/h1-12,14-21,35-37H,13,22-30,42H2,(H,43,51)(H,45,49)(H2,44,46,52);1H/t35?,36-,37-;/m0./s1 |
| InChIKey | ZTWQPYQCMIVBNW-CSKPZWQUSA-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 | 740.345 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWBT14803 |