General Information of the Compound
| Compound ID |
CP0548994
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| Compound Name |
(2S)-2-[[1-ethyl-5-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]pyrrole-2-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C31H44N2O4
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| Molecular Weight |
508.703
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| Canonical SMILES |
CCn1c(ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1)C(=O)N[C@@H](C(C)C)C(O)=O
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| InChI |
InChI=1S/C31H44N2O4/c1-9-30(37,10-2)19-18-23-14-15-24(20-22(23)8)31(11-3,12-4)26-17-16-25(33(26)13-5)28(34)32-27(21(6)7)29(35)36/h14-17,20-21,27,37H,9-13H2,1-8H3,(H,32,34)(H,35,36)/t27-/m0/s1
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| InChIKey |
BSXZUNVMOKBSRT-MHZLTWQESA-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