General Information of the Compound
| Compound ID |
CP0870599
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| Compound Name |
benzyl N-[(3S)-1-[[(1R)-2-[(2S)-2-[4-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamoyl]pyrrolidin-3-yl]carbamate
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| Structure |
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| Formula |
C44H47N7O5
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| Molecular Weight |
753.904
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| Canonical SMILES |
CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)N4CC[C@H](NC(=O)OCc5ccccc5)C4)c4ccccc4)n3)cc2)cc1
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| InChI |
InChI=1S/C44H47N7O5/c1-2-10-39(52)46-35-22-20-32(21-23-35)31-16-18-33(19-17-31)37-27-45-41(48-37)38-15-9-25-51(38)42(53)40(34-13-7-4-8-14-34)49-43(54)50-26-24-36(28-50)47-44(55)56-29-30-11-5-3-6-12-30/h3-8,11-14,16-23,27,36,38,40H,2,9-10,15,24-26,28-29H2,1H3,(H,45,48)(H,46,52)(H,47,55)(H,49,54)/t36-,38-,40+/m0/s1
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| InChIKey |
KHJDZSOETVYKLV-WSMIHHHMSA-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