General Information of the Compound
| Compound ID |
CP0466251
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| Compound Name |
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[2-[2-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C56H82N8O9
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| Molecular Weight |
1011.319
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCCOCCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1
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| InChI |
InChI=1S/C56H82N8O9/c1-35(57-3)51(65)59-47(37-17-7-5-8-18-37)55(69)63-27-15-25-43(63)53(67)61-49-41-23-13-11-21-39(41)33-45(49)72-31-29-71-30-32-73-46-34-40-22-12-14-24-42(40)50(46)62-54(68)44-26-16-28-64(44)56(70)48(38-19-9-6-10-20-38)60-52(66)36(2)58-4/h11-14,21-24,35-38,43-50,57-58H,5-10,15-20,25-34H2,1-4H3,(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 |
VWEXEFYUOZGEJJ-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