General Information of the Compound
| Compound ID |
CP0533981
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| Compound Name |
(2S)-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]butanamide
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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 |
CC(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/C37H45N7O4S/c1-24(2)32(35(48)42-28(17-11-23-40-37(38)39)33(46)36-43-27-16-9-10-18-30(27)49-36)44-34(47)29(21-19-25-12-5-3-6-13-25)41-31(45)22-20-26-14-7-4-8-15-26/h3-10,12-16,18,24,28-29,32H,11,17,19-23H2,1-2H3,(H,41,45)(H,42,48)(H,44,47)(H4,38,39,40)/t28-,29-,32-/m0/s1
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| InChIKey |
XILLYJBTJGUMQI-OLWNVYNHSA-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