General Information of the Compound
| Compound ID |
CP0566779
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| Compound Name |
(2S)-2-[[(1S)-1-carboxy-5-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
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| Structure |
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| Formula |
C23H28IN9O12
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| Molecular Weight |
749.432
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| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(I)c1CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C23H28IN9O12/c24-20-17(10-26-13-5-4-12(32(42)43)9-16(13)33(44)45)31(30-29-20)11-18(34)25-8-2-1-3-14(21(37)38)27-23(41)28-15(22(39)40)6-7-19(35)36/h4-5,9,14-15,26H,1-3,6-8,10-11H2,(H,25,34)(H,35,36)(H,37,38)(H,39,40)(H2,27,28,41)/t14-,15-/m0/s1
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| InChIKey |
BIDHXLBLEOPZCX-GJZGRUSLSA-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