General Information of the Compound
| Compound ID |
CP0558325
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| Compound Name |
N-[(1S)-1-carboxy-5-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2,4-dinitrophenyl)azaniumyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-iodotriazol-1-yl]acetyl]amino]pentyl]-N'-[(1S)-1,3-dicarboxypropyl]carbamimidate
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| Structure |
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| Formula |
C39H60IN9O20
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| Molecular Weight |
1101.856
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| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c1I)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C39H60IN9O20/c40-36-32(45-46-47(36)26-34(50)42-8-2-1-3-30(37(53)54)43-39(57)44-31(38(55)56)6-7-35(51)52)27-69-24-23-68-22-21-67-20-19-66-18-17-65-16-15-64-14-13-63-12-11-62-10-9-41-29-5-4-28(48(58)59)25-33(29)49(60)61/h4-5,25,30-31,41H,1-3,6-24,26-27H2,(H,42,50)(H,51,52)(H,53,54)(H,55,56)(H2,43,44,57)/t30-,31-/m0/s1
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| InChIKey |
RJLHRQBBWPLGBM-CONSDPRKSA-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