General Information of the Compound
| Compound ID |
CP0543627
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| Compound Name |
2-(2-{2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-4-methylsulfanyl-butyrylamino}-3-phenyl-propionylamino)-3-(3H-imidazol-4-yl)-propionylamino]-4-methyl-pentanoylamino}-4-methylsulfanyl-butyrylamino)-succinic acid
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| Structure |
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| Formula |
C44H61N9O11S2
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| Molecular Weight |
956.158
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| Canonical SMILES |
CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(O)=O
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| InChI |
InChI=1S/C44H61N9O11S2/c1-25(2)18-33(41(60)49-32(15-17-66-4)40(59)53-36(44(63)64)22-37(55)56)50-43(62)35(21-28-23-46-24-47-28)52-42(61)34(20-26-8-6-5-7-9-26)51-39(58)31(14-16-65-3)48-38(57)30(45)19-27-10-12-29(54)13-11-27/h5-13,23-25,30-36,54H,14-22,45H2,1-4H3,(H,46,47)(H,48,57)(H,49,60)(H,50,62)(H,51,58)(H,52,61)(H,53,59)(H,55,56)(H,63,64)/t30-,31+,32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
MYTAWDDCNSLHLR-NWOHMYAQSA-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