General Information of the Compound
| Compound ID |
CP0549315
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| Compound Name |
(2S)-2-[[(1S)-1-carboxy-5-[[2-[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-iodotriazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
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| Structure |
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| Formula |
C31H44IN9O16
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| Molecular Weight |
925.644
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| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(COCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c1I)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C31H44IN9O16/c32-28-24(19-57-16-15-56-14-13-55-12-11-54-10-9-33-21-5-4-20(40(50)51)17-25(21)41(52)53)37-38-39(28)18-26(42)34-8-2-1-3-22(29(45)46)35-31(49)36-23(30(47)48)6-7-27(43)44/h4-5,17,22-23,33H,1-3,6-16,18-19H2,(H,34,42)(H,43,44)(H,45,46)(H,47,48)(H2,35,36,49)/t22-,23-/m0/s1
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| InChIKey |
AXLBEHCMWJLDFH-GOTSBHOMSA-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