General Information of the Compound
| Compound ID |
CP0881068
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| Compound Name |
4-[2-(2-{4-[2-(2-Acetylamino-3-methyl-butyrylamino)-4-methylsulfanyl-butyrylamino]-3-hydroxy-6-methyl-heptanoylamino}-3-carboxy-propionylamino)-propionylamino]-4-(1-carboxy-ethylcarbamoyl)-butyric acid (Ac-Val-Met-Sta-Asp-Ala-Glu-Ala-COOH)
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| Structure |
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| Formula |
C35H59N7O14S
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| Molecular Weight |
833.959
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O
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| InChI |
InChI=1S/C35H59N7O14S/c1-16(2)13-23(42-32(52)22(11-12-57-8)41-34(54)29(17(3)4)38-20(7)43)25(44)15-26(45)39-24(14-28(48)49)33(53)36-18(5)30(50)40-21(9-10-27(46)47)31(51)37-19(6)35(55)56/h16-19,21-25,29,44H,9-15H2,1-8H3,(H,36,53)(H,37,51)(H,38,43)(H,39,45)(H,40,50)(H,41,54)(H,42,52)(H,46,47)(H,48,49)(H,55,56)/t18-,19-,21-,22-,23-,24-,25?,29-/m0/s1
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| InChIKey |
QSIMCAZLYQOMAV-DHRYALHUSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound