General Information of the Compound
| Compound ID |
CP0526048
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| Compound Name |
(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
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| Structure |
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| Formula |
C40H56N12O6
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| Molecular Weight |
800.966
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| Canonical SMILES |
CC(C)CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C40H56N12O6/c1-24(2)22-52(40(58)50-33(17-26-11-5-4-6-12-26)39(57)48-32(35(43)53)15-9-10-16-41)51-36(54)25(3)47-38(56)34(18-27-20-45-31-14-8-7-13-29(27)31)49-37(55)30(42)19-28-21-44-23-46-28/h4-8,11-14,20-21,23-25,30,32-34,45H,9-10,15-19,22,41-42H2,1-3H3,(H2,43,53)(H,44,46)(H,47,56)(H,48,57)(H,49,55)(H,50,58)(H,51,54)/t25-,30-,32-,33+,34+/m0/s1
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| InChIKey |
FQTJPCALNKCVGR-HNBGBRIGSA-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