General Information of the Compound
| Compound ID |
CP0551792
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| Compound Name |
(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
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| Formula |
C46H48F3N7O7
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| Molecular Weight |
867.926
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| Canonical SMILES |
OC(=O)C(F)(F)F.N\C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)=N\C(=O)NCCNC(=O)C(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C44H47N7O5.C2HF3O2/c45-43(51-44(56)48-29-28-46-41(54)38(32-14-5-1-6-15-32)33-16-7-2-8-17-33)47-27-13-22-37(40(53)49-30-31-23-25-36(52)26-24-31)50-42(55)39(34-18-9-3-10-19-34)35-20-11-4-12-21-35;3-2(4,5)1(6)7/h1-12,14-21,23-26,37-39,52H,13,22,27-30H2,(H,46,54)(H,49,53)(H,50,55)(H4,45,47,48,51,56);(H,6,7)/t37-;/m1./s1
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| InChIKey |
YSUUVYCROXGVEE-GKEJWYBXSA-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