General Information of the Compound
| Compound ID |
CP0948680
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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-methyl-butyrylamino)-propionylamino]-4-(1-carboxy-ethylcarbamoyl)-butyric acid (Ac-Val-Met-Sta-Val-Ala-Glu-Ala-COOH)
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| Structure |
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| Formula |
C36H63N7O12S
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| Molecular Weight |
818.004
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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](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O)C(C)C
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| InChI |
InChI=1S/C36H63N7O12S/c1-17(2)15-25(42-33(51)24(13-14-56-10)41-35(53)29(18(3)4)39-22(9)44)26(45)16-27(46)43-30(19(5)6)34(52)37-20(7)31(49)40-23(11-12-28(47)48)32(50)38-21(8)36(54)55/h17-21,23-26,29-30,45H,11-16H2,1-10H3,(H,37,52)(H,38,50)(H,39,44)(H,40,49)(H,41,53)(H,42,51)(H,43,46)(H,47,48)(H,54,55)/t20-,21-,23-,24-,25-,26?,29-,30-/m0/s1
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| InChIKey |
WBFXLAYXXOHYRY-QMNPDGIGSA-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