General Information of the Compound
| Compound ID |
CP0447658
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| Compound Name |
(2S,3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-hydroxy-2-[[(2S)-4-phenyl-2-(3-phenylpropanoylamino)butanoyl]amino]butanamide
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| Structure |
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| Formula |
C36H43N7O5S
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| Molecular Weight |
685.851
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| Canonical SMILES |
C[C@H](O)[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/C36H43N7O5S/c1-23(44)31(34(48)41-27(16-10-22-39-36(37)38)32(46)35-42-26-15-8-9-17-29(26)49-35)43-33(47)28(20-18-24-11-4-2-5-12-24)40-30(45)21-19-25-13-6-3-7-14-25/h2-9,11-15,17,23,27-28,31,44H,10,16,18-22H2,1H3,(H,40,45)(H,41,48)(H,43,47)(H4,37,38,39)/t23-,27-,28-,31-/m0/s1
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| InChIKey |
DPQVXMOIEVMPBL-RONPGKLQSA-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