General Information of the Compound
| Compound ID |
CP0544543
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| Compound Name |
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-benzylcarbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
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| Structure |
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| Formula |
C43H54N12O6
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| Molecular Weight |
834.983
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| Canonical SMILES |
C[C@H](NC(=O)N(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C43H54N12O6/c1-27(50-43(61)55(25-29-14-6-3-7-15-29)54-40(58)33(45)22-31-24-47-26-49-31)39(57)52-37(21-30-23-48-34-17-9-8-16-32(30)34)42(60)53-36(20-28-12-4-2-5-13-28)41(59)51-35(38(46)56)18-10-11-19-44/h2-9,12-17,23-24,26-27,33,35-37,48H,10-11,18-22,25,44-45H2,1H3,(H2,46,56)(H,47,49)(H,50,61)(H,51,59)(H,52,57)(H,53,60)(H,54,58)/t27-,33?,35-,36+,37-/m0/s1
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| InChIKey |
MPZBCRHSPRVKDV-VMWLZYTCSA-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