General Information of the Compound
| Compound ID |
CP0515531
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| Compound Name |
(S)-2-[2-((S)-2-{(S)-2-[2-(4-Hydroxy-phenyl)-acetylamino]-3-phenyl-propionylamino}-3-phenyl-propionylamino)-acetylamino]-4-methyl-pentanoic acid ((S)-1-carbamoyl-3-methylsulfanyl-propyl)-amide
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| Structure |
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| Formula |
C39H50N6O7S
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| Molecular Weight |
746.931
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C39H50N6O7S/c1-25(2)20-31(38(51)44-30(36(40)49)18-19-53-3)43-35(48)24-41-37(50)32(21-26-10-6-4-7-11-26)45-39(52)33(22-27-12-8-5-9-13-27)42-34(47)23-28-14-16-29(46)17-15-28/h4-17,25,30-33,46H,18-24H2,1-3H3,(H2,40,49)(H,41,50)(H,42,47)(H,43,48)(H,44,51)(H,45,52)/t30-,31-,32-,33-/m0/s1
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| InChIKey |
WXNQSQQYRNQOOR-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