General Information of the Compound
| Compound ID |
CP0786258
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| Compound Name |
2-[2-({2-[2-Amino-3-(4-hydroxy-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-3-(4-amino-phenyl)-propionylamino]-3-phenyl-propionic acid
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| Structure |
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| Formula |
C37H39N5O6
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| Molecular Weight |
649.748
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| Canonical SMILES |
Nc1ccc(C[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
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| InChI |
InChI=1S/C37H39N5O6/c38-28-14-10-25(11-15-28)19-31(34(44)41-32(37(47)48)20-23-6-2-1-3-7-23)40-35(45)33-21-26-8-4-5-9-27(26)22-42(33)36(46)30(39)18-24-12-16-29(43)17-13-24/h1-17,30-33,43H,18-22,38-39H2,(H,40,45)(H,41,44)(H,47,48)/t30-,31-,32-,33-/m0/s1
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| InChIKey |
YQYMOWCEWNGNIZ-YRCZKMHPSA-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