General Information of the Compound
| Compound ID |
CP0112711
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| Compound Name |
(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C52H66N8O7
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| Molecular Weight |
915.149
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
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| InChI |
InChI=1S/C52H66N8O7/c1-36(2)31-44(49(64)55-35-48(63)60(40-17-10-5-11-18-40)41-25-29-58(30-26-41)28-24-37-13-6-3-7-14-37)57-50(65)45(33-38-15-8-4-9-16-38)56-47(62)34-54-51(66)46-19-12-27-59(46)52(67)43(53)32-39-20-22-42(61)23-21-39/h3-11,13-18,20-23,36,41,43-46,61H,12,19,24-35,53H2,1-2H3,(H,54,66)(H,55,64)(H,56,62)(H,57,65)/t43-,44-,45-,46+/m0/s1
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| InChIKey |
MAQUSQDHEVVQSF-QVXITYKDSA-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