General Information of the Compound
| Compound ID |
CP0333447
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| Compound Name |
(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-1-[1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C31H43N5O10
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| Molecular Weight |
645.71
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| Canonical SMILES |
CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O
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| InChI |
InChI=1S/C31H43N5O10/c1-14(2)24(32-17(6)37)28(42)33-20(12-22(38)39)27(41)35-25(15(3)4)30(44)36-10-9-18-8-7-16(5)11-19(18)26(36)29(43)34-21-13-23(40)46-31(21)45/h7-8,11,14-15,20-21,24-26,31,45H,9-10,12-13H2,1-6H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t20-,21-,24-,25-,26?,31?/m0/s1
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| InChIKey |
GOMBZIDDONJWML-QYKDOZOMSA-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