![4-[[2-[[2-[[1-[2-[(2-acetamido-3-phenyl-propanoyl)amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-[2-(allylcarbamoyl)pyrrolidin-1-yl]-5-keto-valeric acid](/api/spectrum/12j89iftDlo/structure.png?h=300&w=458 "4-[[2-[[2-[[1-[2-[(2-acetamido-3-phenyl-propanoyl)amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-[2-(allylcarbamoyl)pyrrolidin-1-yl]-5-keto-valeric acid")
| SpectraBase Compound ID | 2MN6TBAREYt |
|---|---|
| InChI | InChI=1S/C44H64N8O13/c1-6-20-45-40(61)33-14-10-21-51(33)43(64)30(17-19-36(57)58)48-42(63)37(26(4)53)50-38(59)29(16-18-35(55)56)47-41(62)34-15-11-22-52(34)44(65)32(23-25(2)3)49-39(60)31(46-27(5)54)24-28-12-8-7-9-13-28/h6-9,12-13,25-26,29-34,37,53H,1,10-11,14-24H2,2-5H3,(H,45,61)(H,46,54)(H,47,62)(H,48,63)(H,49,60)(H,50,59)(H,55,56)(H,57,58) |
| InChIKey | IBKJMQVMZZTICO-UHFFFAOYSA-N |
| Mol Weight | 913.0 g/mol |
| Molecular Formula | C44H64N8O13 |
| Exact Mass | 912.459284 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 12j89iftDlo |
|---|---|
| Name | 4-[[2-[[2-[[1-[2-[(2-acetamido-3-phenyl-propanoyl)amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-[2-(allylcarbamoyl)pyrrolidin-1-yl]-5-keto-valeric acid |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C44H64N8O13 |
| InChI | InChI=1S/C44H64N8O13/c1-6-20-45-40(61)33-14-10-21-51(33)43(64)30(17-19-36(57)58)48-42(63)37(26(4)53)50-38(59)29(16-18-35(55)56)47-41(62)34-15-11-22-52(34)44(65)32(23-25(2)3)49-39(60)31(46-27(5)54)24-28-12-8-7-9-13-28/h6-9,12-13,25-26,29-34,37,53H,1,10-11,14-24H2,2-5H3,(H,45,61)(H,46,54)(H,47,62)(H,48,63)(H,49,60)(H,50,59)(H,55,56)(H,57,58) |
| InChIKey | IBKJMQVMZZTICO-UHFFFAOYSA-N |
| Literature Reference Author | ORGANIC_CHEMISTRY_(NMR-DEPARTMENT);UNIVERSITY_MAINZ |
| Literature Reference Citation | UNI_MAINZ,INTERNAL_DB(2006) |
| Molecular Weight | 913.038 g/mol |
| Source File Reference | MHKO20459 |