General Information of the Compound
| Compound ID |
CP0395743
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| Compound Name |
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-[2-(4-cyclohexylphenyl)ethylcarbamoyl]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 |
C52H57N5O6
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| Molecular Weight |
848.057
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| Canonical SMILES |
N[C@@H](Cc1ccc(cc1)C(=O)NCCc1ccc(cc1)C1CCCCC1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C52H57N5O6/c53-44(30-38-22-26-41(27-23-38)48(58)54-29-28-35-20-24-40(25-21-35)39-16-8-3-9-17-39)51(61)57-34-43-19-11-10-18-42(43)33-47(57)50(60)55-45(31-36-12-4-1-5-13-36)49(59)56-46(52(62)63)32-37-14-6-2-7-15-37/h1-2,4-7,10-15,18-27,39,44-47H,3,8-9,16-17,28-34,53H2,(H,54,58)(H,55,60)(H,56,59)(H,62,63)/t44-,45-,46-,47?/m0/s1
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| InChIKey |
DSUOWPNLSUAGQP-YANNGAQKSA-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