General Information of the Compound
| Compound ID |
CP0551785
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| Compound Name |
N-[2-[[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethyl]benzamide;2,2,2-trifluoroacetic acid
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| Formula |
C39H42F3N7O7
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| Molecular Weight |
777.801
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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)c1ccccc1
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| InChI |
InChI=1S/C37H41N7O5.C2HF3O2/c38-36(44-37(49)41-24-23-39-33(46)29-15-8-3-9-16-29)40-22-10-17-31(34(47)42-25-26-18-20-30(45)21-19-26)43-35(48)32(27-11-4-1-5-12-27)28-13-6-2-7-14-28;3-2(4,5)1(6)7/h1-9,11-16,18-21,31-32,45H,10,17,22-25H2,(H,39,46)(H,42,47)(H,43,48)(H4,38,40,41,44,49);(H,6,7)/t31-;/m1./s1
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| InChIKey |
GBQPQDSTSZKAMU-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