General Information of the Compound
| Compound ID |
CP0458797
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| Compound Name |
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
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| Structure |
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| Formula |
C43H53N7O4
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| Molecular Weight |
731.942
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| Canonical SMILES |
O=C1C[C@@H](N2CCC(CC2)N2CCCCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
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| InChI |
InChI=1S/C43H53N7O4/c51-40-27-39(50-22-18-34(19-23-50)49-20-10-3-11-21-49)43(54)45-29-33(24-30-12-4-1-5-13-30)46-41(52)37(25-31-14-6-2-7-15-31)48-42(53)38(47-40)26-32-28-44-36-17-9-8-16-35(32)36/h1-2,4-9,12-17,28,33-34,37-39,44H,3,10-11,18-27,29H2,(H,45,54)(H,46,52)(H,47,51)(H,48,53)/t33-,37+,38+,39-/m1/s1
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| InChIKey |
DVTHAZNTRBRTQH-QJMCPCMJSA-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