General Information of the Compound
| Compound ID |
CP0492325
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| Compound Name |
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-sulfoacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C33H42N6O10S
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| Molecular Weight |
714.798
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| Canonical SMILES |
CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS(O)(=O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C33H42N6O10S/c1-3-4-14-27(32(45)38-25(17-29(41)42)31(44)37-24(30(34)43)15-20-10-6-5-7-11-20)39(2)33(46)26(36-28(40)19-50(47,48)49)16-21-18-35-23-13-9-8-12-22(21)23/h5-13,18,24-27,35H,3-4,14-17,19H2,1-2H3,(H2,34,43)(H,36,40)(H,37,44)(H,38,45)(H,41,42)(H,47,48,49)/t24-,25-,26-,27-/m0/s1
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| InChIKey |
UIIZPMMYOFTHRY-FWEHEUNISA-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