General Information of the Compound
| Compound ID |
CP0552227
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| Compound Name |
(2S)-5-[[(5S)-5-[[(4S)-4-carboxy-4-(decanoylamino)butanoyl]amino]-6-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-2-(decanoylamino)-5-oxopentanoic acid
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| Formula |
C48H86N6O16
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| Molecular Weight |
1003.242
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| Canonical SMILES |
CCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCC)C(O)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C48H86N6O16/c1-3-5-7-9-11-13-15-20-41(56)53-38(47(63)64)22-24-40(55)49-26-18-17-19-37(52-43(58)25-23-39(48(65)66)54-42(57)21-16-14-12-10-8-6-4-2)46(62)51-28-30-68-31-33-69-35-44(59)50-27-29-67-32-34-70-36-45(60)61/h37-39H,3-36H2,1-2H3,(H,49,55)(H,50,59)(H,51,62)(H,52,58)(H,53,56)(H,54,57)(H,60,61)(H,63,64)(H,65,66)/t37-,38-,39-/m0/s1
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| InChIKey |
LWRGQFHTIYSMIA-IGMOWHQGSA-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