General Information of the Compound
| Compound ID |
CP0441706
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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-(1-ethoxymethyl-3-methyl-butylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-ethyl}-3-methyl-butyramide
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| Structure |
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| Formula |
C44H64N12O8
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| Molecular Weight |
889.072
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| Canonical SMILES |
CCOC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=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/C44H64N12O8/c1-9-64-21-32(14-24(2)3)53-42(61)37(17-31-20-46-23-49-31)54-39(58)26(6)51-44(63)38(25(4)5)56-40(59)27(7)50-41(60)35(15-29-18-47-34-13-11-10-12-33(29)34)55-43(62)36(52-28(8)57)16-30-19-45-22-48-30/h10-13,18-20,22-27,32,35-38,47H,9,14-17,21H2,1-8H3,(H,45,48)(H,46,49)(H,50,60)(H,51,63)(H,52,57)(H,53,61)(H,54,58)(H,55,62)(H,56,59)/t26-,27-,32-,35-,36-,37-,38-/m0/s1
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| InChIKey |
VJMHXMWDFCWPNU-QOZRXYRLSA-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