General Information of the Compound
| Compound ID |
CP0559478
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| Compound Name |
4-[2-(2-{4-[2-(2-Acetylamino-3-methyl-butyrylamino)-4-methylsulfanyl-butyrylamino]-5-cyclohexyl-3-hydroxy-pentanoylamino}-3-methyl-butyrylamino)-propionylamino]-4-(1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid(Ac-Val-Met-ACHPA-Ala-Glu-Phe-COOH)
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| Structure |
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| Formula |
C45H71N7O12S
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| Molecular Weight |
934.167
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)C(O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C45H71N7O12S/c1-25(2)38(47-28(6)53)44(62)49-32(20-21-65-7)42(60)50-33(22-29-14-10-8-11-15-29)35(54)24-36(55)52-39(26(3)4)43(61)46-27(5)40(58)48-31(18-19-37(56)57)41(59)51-34(45(63)64)23-30-16-12-9-13-17-30/h9,12-13,16-17,25-27,29,31-35,38-39,54H,8,10-11,14-15,18-24H2,1-7H3,(H,46,61)(H,47,53)(H,48,58)(H,49,62)(H,50,60)(H,51,59)(H,52,55)(H,56,57)(H,63,64)/t27-,31-,32-,33-,34-,35?,38-,39-/m0/s1
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| InChIKey |
XLWOXYSITVACEO-SKBLUVQWSA-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