General Information of the Compound
| Compound ID |
CP0544181
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| Compound Name |
dicyclopentyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-[4-[2-(1-adamantyl)acetyl]oxy-3-methoxyphenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
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| Structure |
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| Formula |
C44H61N3O10
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| Molecular Weight |
791.983
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| Canonical SMILES |
COc1cc(\C=C\C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(=O)OC2CCCC2)C(=O)OC2CCCC2)ccc1OC(=O)CC12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C44H61N3O10/c1-27(2)41(42(52)46-34(43(53)56-33-10-6-7-11-33)14-17-39(50)55-32-8-4-5-9-32)47-38(49)26-45-37(48)16-13-28-12-15-35(36(21-28)54-3)57-40(51)25-44-22-29-18-30(23-44)20-31(19-29)24-44/h12-13,15-16,21,27,29-34,41H,4-11,14,17-20,22-26H2,1-3H3,(H,45,48)(H,46,52)(H,47,49)/b16-13+/t29?,30?,31?,34-,41+,44?/m1/s1
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| InChIKey |
XGGYNBFZZADWFA-IRZWJBRBSA-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