General Information of the Compound
| Compound ID |
CP0574146
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| Compound Name |
N-[2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]benzamide
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| Structure |
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| Formula |
C45H58ClN7O7
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| Molecular Weight |
844.454
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1ccc(CCc2c(C)nn(c2C)-c2ccc(C#N)c(Cl)c2)cc1
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| InChI |
InChI=1S/C45H58ClN7O7/c1-30(2)26-41(51-45(57)42(54)40(48)27-34-8-6-5-7-9-34)44(56)50-19-21-59-23-25-60-24-22-58-20-18-49-43(55)35-13-10-33(11-14-35)12-17-38-31(3)52-53(32(38)4)37-16-15-36(29-47)39(46)28-37/h5-11,13-16,28,30,40-42,54H,12,17-27,48H2,1-4H3,(H,49,55)(H,50,56)(H,51,57)/t40-,41+,42+/m1/s1
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| InChIKey |
LMIAQQBKBLWQGJ-IWSHAHEXSA-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