General Information of the Compound
| Compound ID |
CP0448760
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| Compound Name |
2-{2-[2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-(1H-indol-3-yl)-propionylamino]-propionylamino}-N-{[1-(1-hydroxymethyl-3-methyl-butylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-methyl}-3-methyl-butyramide
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| Structure |
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| Formula |
C41H58N12O8
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| Molecular Weight |
846.991
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| Canonical SMILES |
CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
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| InChI |
InChI=1S/C41H58N12O8/c1-22(2)11-29(19-54)50-39(59)34(14-28-17-43-21-47-28)51-35(56)18-45-41(61)36(23(3)4)53-37(57)24(5)48-38(58)32(12-26-15-44-31-10-8-7-9-30(26)31)52-40(60)33(49-25(6)55)13-27-16-42-20-46-27/h7-10,15-17,20-24,29,32-34,36,44,54H,11-14,18-19H2,1-6H3,(H,42,46)(H,43,47)(H,45,61)(H,48,58)(H,49,55)(H,50,59)(H,51,56)(H,52,60)(H,53,57)/t24-,29-,32-,33-,34-,36-/m0/s1
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| InChIKey |
YMICSNQVBRVWNV-IXPDVYBYSA-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