General Information of the Compound
| Compound ID |
CP0387347
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C56H76N10O8
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| Molecular Weight |
1017.286
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@@H](C1CCNCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCNCC1
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| InChI |
InChI=1S/C56H76N10O8/c1-35(57-3)51(67)61-47(37-21-25-59-26-22-37)55(71)65-29-13-19-43(65)53(69)63-49-41-17-9-7-15-39(41)33-45(49)73-31-11-5-6-12-32-74-46-34-40-16-8-10-18-42(40)50(46)64-54(70)44-20-14-30-66(44)56(72)48(38-23-27-60-28-24-38)62-52(68)36(2)58-4/h7-10,15-18,35-38,43-50,57-60H,13-14,19-34H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t35-,36-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1
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| InChIKey |
RBZBHDWFJPJUCL-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