General Information of the Compound
| Compound ID |
CP0419822
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| Compound Name |
N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
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| Structure |
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| Formula |
C45H56N8O5
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| Molecular Weight |
788.994
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| Canonical SMILES |
O=C(CN1CCC(CC1)N1CCCCC1)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
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| InChI |
InChI=1S/C45H56N8O5/c54-41-27-40(50-42(55)30-52-22-18-35(19-23-52)53-20-10-3-11-21-53)43(56)47-29-34(24-31-12-4-1-5-13-31)48-44(57)38(25-32-14-6-2-7-15-32)51-45(58)39(49-41)26-33-28-46-37-17-9-8-16-36(33)37/h1-2,4-9,12-17,28,34-35,38-40,46H,3,10-11,18-27,29-30H2,(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,51,58)/t34-,38+,39+,40-/m1/s1
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| InChIKey |
KGHTWDQPGSOHJN-BPSUTHQGSA-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