General Information of the Compound
| Compound ID |
CP0554218
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| Compound Name |
methyl 2-[[(4R)-5-ethoxy-4-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoate
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| Structure |
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| Formula |
C49H81N5O11
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| Molecular Weight |
916.211
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)\C=C\c1ccc(O)c(OC)c1)C(C)C)C(=O)OCC)C(=O)OC
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| InChI |
InChI=1S/C49H81N5O11/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(56)50-33-24-23-25-38(48(61)64-6)52-44(58)32-29-39(49(62)65-8-2)53-47(60)46(36(3)4)54-45(59)35-51-43(57)31-28-37-27-30-40(55)41(34-37)63-5/h27-28,30-31,34,36,38-39,46,55H,7-26,29,32-33,35H2,1-6H3,(H,50,56)(H,51,57)(H,52,58)(H,53,60)(H,54,59)/b31-28+/t38?,39-,46+/m1/s1
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| InChIKey |
HXOAHMGFSLPCPP-OFJNIBLLSA-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