General Information of the Compound
| Compound ID |
CP0531743
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| Compound Name |
2-[(R)-1-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-methyl-pentanoylamino}-2-(1H-indol-3-yl)-ethyl]-5-benzyl-1H-imidazole-4-carboxylic acid
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| Structure |
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| Formula |
C34H42N6O4
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| Molecular Weight |
598.748
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(O)=O)c(Cc2ccccc2)[nH]1
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| InChI |
InChI=1S/C34H42N6O4/c1-22(2)18-29(38-34(44)40-16-10-3-4-11-17-40)32(41)37-28(20-24-21-35-26-15-9-8-14-25(24)26)31-36-27(30(39-31)33(42)43)19-23-12-6-5-7-13-23/h5-9,12-15,21-22,28-29,35H,3-4,10-11,16-20H2,1-2H3,(H,36,39)(H,37,41)(H,38,44)(H,42,43)/t28-,29+/m1/s1
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| InChIKey |
ZHLUQLUVEWMCJN-WDYNHAJCSA-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