General Information of the Compound
| Compound ID |
CP0449423
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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 |
C43H62N12O8
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| Molecular Weight |
875.045
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| Canonical SMILES |
CCOC[C@H](CC(C)C)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/C43H62N12O8/c1-8-63-21-31(13-24(2)3)52-41(60)36(16-30-19-45-23-49-30)53-37(57)20-47-43(62)38(25(4)5)55-39(58)26(6)50-40(59)34(14-28-17-46-33-12-10-9-11-32(28)33)54-42(61)35(51-27(7)56)15-29-18-44-22-48-29/h9-12,17-19,22-26,31,34-36,38,46H,8,13-16,20-21H2,1-7H3,(H,44,48)(H,45,49)(H,47,62)(H,50,59)(H,51,56)(H,52,60)(H,53,57)(H,54,61)(H,55,58)/t26-,31-,34-,35-,36-,38-/m0/s1
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| InChIKey |
AYBYPZJLRIZSSC-ACTMPAEPSA-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