General Information of the Compound
| Compound ID |
CP0904044
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| Compound Name |
methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-naphthyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenyl-methyl]carbamate
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| Structure |
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| Formula |
C45H49N9O6
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| Molecular Weight |
811.944
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| Canonical SMILES |
COC(=O)N[C@@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)c1ccccc1
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| InChI |
InChI=1S/C45H49N9O6/c1-26(2)38(50-44(57)59-3)42(55)53-20-8-12-36(53)40-46-25-35(49-40)32-17-16-28-22-29(14-15-30(28)23-32)31-18-19-33-34(24-31)48-41(47-33)37-13-9-21-54(37)43(56)51-39(52-45(58)60-4)27-10-6-5-7-11-27/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,46,49)(H,47,48)(H,50,57)(H,51,56)(H,52,58)/t36-,37-,38-,39+/m0/s1
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| InChIKey |
OJOFPACAVIFSJY-BTSKBWHGSA-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