General Information of the Compound
| Compound ID |
CP0401791
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| Compound Name |
tert-butyl N-[(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamate
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| Structure |
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| Formula |
C47H56N4O8
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| Molecular Weight |
804.985
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| Canonical SMILES |
COc1ccc(cc1OC)C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C47H56N4O8/c1-47(2,3)59-46(56)50-38(44(54)49-30-37(32-16-8-6-9-17-32)33-18-10-7-11-19-33)22-14-15-27-48-45(55)39-28-34-20-12-13-21-36(34)31-51(39)43(53)26-24-40(52)35-23-25-41(57-4)42(29-35)58-5/h6-13,16-21,23,25,29,37-39H,14-15,22,24,26-28,30-31H2,1-5H3,(H,48,55)(H,49,54)(H,50,56)/t38-,39-/m0/s1
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| InChIKey |
VZFMBSNTXTWGAG-YDAXCOIMSA-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