General Information of the Compound
| Compound ID |
CP0881014
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| Compound Name |
4-[2-(2-{4-[2-(2-Acetylamino-3-methyl-butyrylamino)-4-methylsulfanyl-butyrylamino]-3-hydroxy-6-methyl-heptanoylamino}-3,3-dimethyl-butyrylamino)-propionylamino]-4-(1-carboxy-ethylcarbamoyl)-butyric acid (Ac-Val-Met-Sta-tleu-Ala-Glu-Ala-COOH)
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| Structure |
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| Formula |
C37H65N7O12S
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| Molecular Weight |
832.031
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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)C
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| InChI |
InChI=1S/C37H65N7O12S/c1-18(2)16-25(43-33(52)24(14-15-57-11)42-34(53)29(19(3)4)40-22(7)45)26(46)17-27(47)44-30(37(8,9)10)35(54)38-20(5)31(50)41-23(12-13-28(48)49)32(51)39-21(6)36(55)56/h18-21,23-26,29-30,46H,12-17H2,1-11H3,(H,38,54)(H,39,51)(H,40,45)(H,41,50)(H,42,53)(H,43,52)(H,44,47)(H,48,49)(H,55,56)/t20-,21-,23-,24-,25-,26?,29-,30+/m0/s1
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| InChIKey |
HBNLJMCTBPDKBH-OOTMWSEVSA-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