General Information of the Compound
| Compound ID |
CP0502035
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| Compound Name |
N-[2-[[2-[2-[2-[2-[[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-5,10b-dihydropyrene-1-carboxamide
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| Structure |
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| Formula |
C54H59N7O9
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| Molecular Weight |
950.106
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| Canonical SMILES |
NC(NC(=O)COCCOCCOCC(=O)NCCNC(=O)C1=C2C=Cc3cccc4CC=C(C=C1)C2c34)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
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| InChI |
InChI=1S/C54H59N7O9/c55-54(58-26-8-15-45(52(66)59-33-36-16-22-42(62)23-17-36)60-53(67)49(37-9-3-1-4-10-37)38-11-5-2-6-12-38)61-47(64)35-70-32-30-68-29-31-69-34-46(63)56-27-28-57-51(65)44-25-21-41-19-18-39-13-7-14-40-20-24-43(44)50(41)48(39)40/h1-7,9-14,16-17,19-25,45,49-50,62H,8,15,18,26-35H2,(H,56,63)(H,57,65)(H,59,66)(H,60,67)(H3,55,58,61,64)/t45-,50?/m1/s1
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| InChIKey |
ZKKGAINHUFUGTL-OWTXRIFASA-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