General Information of the Compound
| Compound ID |
CP0551786
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| Compound Name |
N-[2-[[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
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| Formula |
C39H41F4N7O7
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| Molecular Weight |
795.791
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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)c1ccc(F)cc1
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| InChI |
InChI=1S/C37H40FN7O5.C2HF3O2/c38-29-17-15-28(16-18-29)33(47)40-22-23-42-37(50)45-36(39)41-21-7-12-31(34(48)43-24-25-13-19-30(46)20-14-25)44-35(49)32(26-8-3-1-4-9-26)27-10-5-2-6-11-27;3-2(4,5)1(6)7/h1-6,8-11,13-20,31-32,46H,7,12,21-24H2,(H,40,47)(H,43,48)(H,44,49)(H4,39,41,42,45,50);(H,6,7)/t31-;/m1./s1
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| InChIKey |
QJCPBTFTMCYJIH-JSSVAETHSA-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