General Information of the Compound
| Compound ID |
CP0429568
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| Compound Name |
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-4-phenyl-2-(3-phenylpropanoylamino)butanoyl]amino]pentanamide
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| Structure |
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| Formula |
C37H45N7O4S
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| Molecular Weight |
683.879
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| Canonical SMILES |
CCC[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/C37H45N7O4S/c1-2-12-29(34(47)42-28(18-11-24-40-37(38)39)33(46)36-44-27-17-9-10-19-31(27)49-36)43-35(48)30(22-20-25-13-5-3-6-14-25)41-32(45)23-21-26-15-7-4-8-16-26/h3-10,13-17,19,28-30H,2,11-12,18,20-24H2,1H3,(H,41,45)(H,42,47)(H,43,48)(H4,38,39,40)/t28-,29-,30-/m0/s1
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| InChIKey |
UWLDODQTTHDXRJ-DTXPUJKBSA-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