General Information of the Compound
| Compound ID |
CP0391570
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| Compound Name |
(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-iodotriazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
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| Structure |
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| Formula |
C37H57IN8O19
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| Molecular Weight |
1044.804
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| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1nnc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c1I)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C37H57IN8O19/c38-34-31(42-43-44(34)9-2-1-3-29(35(49)50)40-37(53)41-30(36(51)52)6-7-33(47)48)26-65-24-23-64-22-21-63-20-19-62-18-17-61-16-15-60-14-13-59-12-11-58-10-8-39-28-5-4-27(45(54)55)25-32(28)46(56)57/h4-5,25,29-30,39H,1-3,6-24,26H2,(H,47,48)(H,49,50)(H,51,52)(H2,40,41,53)/t29-,30-/m0/s1
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| InChIKey |
RRAFXADSROTUBV-KYJUHHDHSA-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