General Information of the Compound
| Compound ID |
CP0531868
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| Compound Name |
(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
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| Structure |
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| Formula |
C56H74N8O8S2
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| Molecular Weight |
1051.39
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CSC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CSCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1
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| InChI |
InChI=1S/C56H74N8O8S2/c1-35(57-3)51(65)59-47(37-19-9-7-10-20-37)55(69)63-33-73-31-43(63)53(67)61-49-41-25-15-13-23-39(41)29-45(49)71-27-17-5-6-18-28-72-46-30-40-24-14-16-26-42(40)50(46)62-54(68)44-32-74-34-64(44)56(70)48(38-21-11-8-12-22-38)60-52(66)36(2)58-4/h13-16,23-26,35-38,43-50,57-58H,7-12,19-22,27-34H2,1-4H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t35-,36-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1
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| InChIKey |
NUQXRCUXAGTJFQ-SEIFYMAFSA-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