General Information of the Compound
| Compound ID |
CP0488034
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| Compound Name |
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C48H59N5O6
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| Molecular Weight |
802.029
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| Canonical SMILES |
CCCCCCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)cc1
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| InChI |
InChI=1S/C48H59N5O6/c1-2-3-4-5-6-7-8-17-28-50-44(54)37-26-24-36(25-27-37)29-40(49)47(57)53-33-39-23-16-15-22-38(39)32-43(53)46(56)51-41(30-34-18-11-9-12-19-34)45(55)52-42(48(58)59)31-35-20-13-10-14-21-35/h9-16,18-27,40-43H,2-8,17,28-33,49H2,1H3,(H,50,54)(H,51,56)(H,52,55)(H,58,59)/t40-,41-,42-,43?/m0/s1
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| InChIKey |
WFQWSOUNVMCTDA-JJJXQQJGSA-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