General Information of the Compound
| Compound ID |
CP0919021
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| Compound Name |
2-{2-[2-(2-{4-[2-(2-Acetylamino-3-methyl-butyrylamino)-4-methylsulfanyl-butyrylamino]-3-hydroxy-6-methyl-heptanoylamino}-3-methyl-butyrylamino)-propionylamino]-propionylamino}-3-phenyl-propionic acid (Ac-Val-Met-Sta-Val-Ala-Ala-Phe-COOH)
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| Structure |
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| Formula |
C40H65N7O10S
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| Molecular Weight |
836.066
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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](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
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| InChI |
InChI=1S/C40H65N7O10S/c1-21(2)18-29(45-37(53)28(16-17-58-10)44-39(55)33(22(3)4)43-26(9)48)31(49)20-32(50)47-34(23(5)6)38(54)42-24(7)35(51)41-25(8)36(52)46-30(40(56)57)19-27-14-12-11-13-15-27/h11-15,21-25,28-31,33-34,49H,16-20H2,1-10H3,(H,41,51)(H,42,54)(H,43,48)(H,44,55)(H,45,53)(H,46,52)(H,47,50)(H,56,57)/t24-,25-,28-,29-,30-,31?,33-,34-/m0/s1
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| InChIKey |
TTWUFVMWZBEZFU-JRBMWPSSSA-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