General Information of the Compound
| Compound ID |
CP0849346
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C41H48N8O10
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| Molecular Weight |
812.881
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| Canonical SMILES |
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(C)=O
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| InChI |
InChI=1S/C41H48N8O10/c1-23(50)45-34(21-35(42)52)41(59)48-32(19-25-12-14-27(51)15-13-25)40(58)47-31(18-24-8-4-3-5-9-24)39(57)46-30(16-17-36(53)54)38(56)49-33(37(55)43-2)20-26-22-44-29-11-7-6-10-28(26)29/h3-15,22,30-34,44,51H,16-21H2,1-2H3,(H2,42,52)(H,43,55)(H,45,50)(H,46,57)(H,47,58)(H,48,59)(H,49,56)(H,53,54)/t30-,31-,32-,33-,34-/m0/s1
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| InChIKey |
PSJJFEACHXXEPW-LJADHVKFSA-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