General Information of the Compound
| Compound ID |
CP0401610
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| Compound Name |
tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[[(3S)-2-[4-(4-methylsulfonylphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-oxohexan-2-yl]carbamate
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| Structure |
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| Formula |
C46H54N4O8S
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| Molecular Weight |
823.025
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| Canonical SMILES |
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccc(cc1)S(C)(=O)=O)C(=O)NCC(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C46H54N4O8S/c1-46(2,3)58-45(55)49-39(43(53)48-30-38(32-15-7-5-8-16-32)33-17-9-6-10-18-33)21-13-14-28-47-44(54)40-29-35-19-11-12-20-36(35)31-50(40)42(52)27-26-41(51)34-22-24-37(25-23-34)59(4,56)57/h5-12,15-20,22-25,38-40H,13-14,21,26-31H2,1-4H3,(H,47,54)(H,48,53)(H,49,55)/t39-,40-/m0/s1
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| InChIKey |
CMXRHNMVOBSKEH-ZAQUEYBZSA-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