General Information of the Compound
| Compound ID |
CP0559040
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| Compound Name |
(2R,3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methyl-2-[[(2S)-4-phenyl-2-(3-phenylpropanoylamino)butanoyl]amino]pentanamide
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| Structure |
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| Formula |
C38H47N7O4S
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| Molecular Weight |
697.906
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| Canonical SMILES |
CC[C@H](C)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
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| InChI |
InChI=1S/C38H47N7O4S/c1-3-25(2)33(36(49)43-29(18-12-24-41-38(39)40)34(47)37-44-28-17-10-11-19-31(28)50-37)45-35(48)30(22-20-26-13-6-4-7-14-26)42-32(46)23-21-27-15-8-5-9-16-27/h4-11,13-17,19,25,29-30,33H,3,12,18,20-24H2,1-2H3,(H,42,46)(H,43,49)(H,45,48)(H4,39,40,41)/t25-,29-,30-,33+/m0/s1
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| InChIKey |
PCXWJDDQHZSZOQ-PTCVRNIWSA-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