General Information of the Compound
| Compound ID |
CP0414138
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| Compound Name |
N-[2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonylbenzamide
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| Structure |
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| Formula |
C43H55F3N6O11S
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| Molecular Weight |
921.005
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)CC(C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
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| InChI |
InChI=1S/C43H55F3N6O11S/c1-28(2)23-36(52-40(56)37(53)35(48)24-29-7-5-4-6-8-29)39(55)50-16-18-62-20-22-63-21-19-61-17-15-49-38(54)30-10-13-33(14-11-30)64(59,60)27-42(3,58)41(57)51-32-12-9-31(26-47)34(25-32)43(44,45)46/h4-14,25,28,35-37,53,58H,15-24,27,48H2,1-3H3,(H,49,54)(H,50,55)(H,51,57)(H,52,56)/t35-,36+,37+,42?/m1/s1
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| InChIKey |
PIRRWGXSGGCAEW-OGBWKRBHSA-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