![#24C;N-[2-[4-BENZYL-(2S)-[(1S)-[3-[1-(2,6-DICHLOROBENZYL)-3-(PYRROLIDIN-1-YL-METHYL)-1H-INDAZOL-6-YL]-UREIDO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ARG-](/api/spectrum/DlXO7pnPanL/structure.png?h=300&w=458 "#24C;N-[2-[4-BENZYL-(2S)-[(1S)-[3-[1-(2,6-DICHLOROBENZYL)-3-(PYRROLIDIN-1-YL-METHYL)-1H-INDAZOL-6-YL]-UREIDO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ARG-")
| SpectraBase Compound ID | 84T5h5qAQLO |
|---|---|
| InChI | InChI=1S/C54H62Cl2N12O4/c55-43-20-12-21-44(56)42(43)32-68-48-29-40(23-24-41(48)47(64-68)33-65-26-10-11-27-65)61-54(72)63-46(28-37-14-4-1-5-15-37)49-34-67(31-39-18-8-3-9-19-39)51(70)36-66(49)35-50(69)62-45(22-13-25-59-53(57)58)52(71)60-30-38-16-6-2-7-17-38/h1-9,12,14-21,23-24,29,45-46,49H,10-11,13,22,25-28,30-36H2,(H,60,71)(H,62,69)(H4,57,58,59)(H2,61,63,72)/t45?,46-,49+/m1/s1 |
| InChIKey | IECRVHVCOQWRKX-JTSKAHIPSA-N |
| Mol Weight | 1014.1 g/mol |
| Molecular Formula | C54H62Cl2N12O4 |
| Exact Mass | 1012.439404 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DlXO7pnPanL |
|---|---|
| Name | #24C;N-[2-[4-BENZYL-(2S)-[(1S)-[3-[1-(2,6-DICHLOROBENZYL)-3-(PYRROLIDIN-1-YL-METHYL)-1H-INDAZOL-6-YL]-UREIDO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-ARG- |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H62Cl2N12O4 |
| InChI | InChI=1S/C54H62Cl2N12O4/c55-43-20-12-21-44(56)42(43)32-68-48-29-40(23-24-41(48)47(64-68)33-65-26-10-11-27-65)61-54(72)63-46(28-37-14-4-1-5-15-37)49-34-67(31-39-18-8-3-9-19-39)51(70)36-66(49)35-50(69)62-45(22-13-25-59-53(57)58)52(71)60-30-38-16-6-2-7-17-38/h1-9,12,14-21,23-24,29,45-46,49H,10-11,13,22,25-28,30-36H2,(H,60,71)(H,62,69)(H4,57,58,59)(H2,61,63,72)/t45?,46-,49+/m1/s1 |
| InChIKey | IECRVHVCOQWRKX-JTSKAHIPSA-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 | 1014.070 g/mol |
| Solvent | ACETONE-D6 |
| Source File Reference | UWBT14815 |