General Information of the Compound
| Compound ID |
CP0544349
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| Compound Name |
diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(3-methoxy-4-octadecanoyloxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
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| Structure |
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| Formula |
C44H71N3O10
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| Molecular Weight |
802.063
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(\C=C\C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)cc1OC
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| InChI |
InChI=1S/C44H71N3O10/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41(51)57-36-28-25-34(31-37(36)54-6)26-29-38(48)45-32-39(49)47-42(33(4)5)43(52)46-35(44(53)56-9-3)27-30-40(50)55-8-2/h25-26,28-29,31,33,35,42H,7-24,27,30,32H2,1-6H3,(H,45,48)(H,46,52)(H,47,49)/b29-26+/t35-,42+/m1/s1
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| InChIKey |
PXAGCXFULMQZMW-HVBNMLRDSA-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