General Information of the Compound
| Compound ID |
CP0549314
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| Compound Name |
(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-iodotriazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
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| Structure |
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| Formula |
C29H41IN8O15
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| Molecular Weight |
868.592
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| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1nnc(COCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c1I)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C29H41IN8O15/c30-26-23(34-35-36(26)9-2-1-3-21(27(41)42)32-29(45)33-22(28(43)44)6-7-25(39)40)18-53-16-15-52-14-13-51-12-11-50-10-8-31-20-5-4-19(37(46)47)17-24(20)38(48)49/h4-5,17,21-22,31H,1-3,6-16,18H2,(H,39,40)(H,41,42)(H,43,44)(H2,32,33,45)/t21-,22-/m0/s1
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| InChIKey |
VXEQRAURWQBLEN-VXKWHMMOSA-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