![N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ARG(PBF)-NH-BN](/api/spectrum/60PNdzL7JaO/structure.png?h=300&w=458 "N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ARG(PBF)-NH-BN")
| SpectraBase Compound ID | 882Lm7W8Qz2 |
|---|---|
| InChI | InChI=1S/C54H65N9O7S/c1-36-37(2)50(38(3)43-30-54(4,5)70-49(36)43)71(68,69)61-52(55)56-28-18-27-44(51(66)57-31-40-21-12-7-13-22-40)59-47(64)34-62-35-48(65)63(32-41-23-14-8-15-24-41)33-46(62)45(29-39-19-10-6-11-20-39)60-53(67)58-42-25-16-9-17-26-42/h6-17,19-26,44-46H,18,27-35H2,1-5H3,(H,57,66)(H,59,64)(H3,55,56,61)(H2,58,60,67)/t44?,45-,46-/m0/s1 |
| InChIKey | DUBOYLOOSWMGMO-FKJSLKSISA-N |
| Mol Weight | 984.2 g/mol |
| Molecular Formula | C54H65N9O7S |
| Exact Mass | 983.472767 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 60PNdzL7JaO |
|---|---|
| Name | N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-ARG(PBF)-NH-BN |
| Compound Number | 17C |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H65N9O7S |
| InChI | InChI=1S/C54H65N9O7S/c1-36-37(2)50(38(3)43-30-54(4,5)70-49(36)43)71(68,69)61-52(55)56-28-18-27-44(51(66)57-31-40-21-12-7-13-22-40)59-47(64)34-62-35-48(65)63(32-41-23-14-8-15-24-41)33-46(62)45(29-39-19-10-6-11-20-39)60-53(67)58-42-25-16-9-17-26-42/h6-17,19-26,44-46H,18,27-35H2,1-5H3,(H,57,66)(H,59,64)(H3,55,56,61)(H2,58,60,67)/t44?,45-,46-/m0/s1 |
| InChIKey | DUBOYLOOSWMGMO-FKJSLKSISA-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 | 984.226 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWBT14793 |