General Information of the Compound
| Compound ID |
CP0550819
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| Compound Name |
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]hexa-2,4-diynoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C56H78N8O8
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| Molecular Weight |
991.288
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@H](CCc2ccccc12)OCC#CC#CCO[C@H]1CCc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
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| InChI |
InChI=1S/C56H78N8O8/c1-35(57-9)49(65)61-47(55(3,4)5)53(69)63-31-19-25-41(63)51(67)59-45-39-23-15-13-21-37(39)27-29-43(45)71-33-17-11-12-18-34-72-44-30-28-38-22-14-16-24-40(38)46(44)60-52(68)42-26-20-32-64(42)54(70)48(56(6,7)8)62-50(66)36(2)58-10/h13-16,21-24,35-36,41-48,57-58H,19-20,25-34H2,1-10H3,(H,59,67)(H,60,68)(H,61,65)(H,62,66)/t35-,36-,41-,42-,43-,44-,45-,46-,47+,48+/m0/s1
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| InChIKey |
UFQXTNWHNXJMSQ-QTVRITCNSA-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