General Information of the Compound
| Compound ID |
CP0579014
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| Compound Name |
N'-[(2S)-5-(diaminomethylideneamino)-1-[2-[4-[[2-[(6-fluoropyridin-3-yl)amino]-2-oxoacetyl]amino]-1-azaspiro[5.5]undecan-1-yl]ethylamino]-1-oxopentan-2-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C60H98F10N10O23
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| Molecular Weight |
1517.471
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCN1CCC(CC11CCCCC1)NC(=O)C(=O)Nc1ccc(F)nc1
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| InChI |
InChI=1S/C54H95FN10O17.3C2HF3O2/c1-71-20-21-73-24-25-75-28-29-77-32-33-79-36-37-81-40-41-82-39-38-80-35-34-78-31-30-76-27-26-74-23-22-72-19-16-58-48(66)9-10-49(67)64-46(6-5-14-60-53(56)57)50(68)59-15-18-65-17-11-44(42-54(65)12-3-2-4-13-54)62-51(69)52(70)63-45-7-8-47(55)61-43-45;3*3-2(4,5)1(6)7/h7-8,43-44,46H,2-6,9-42H2,1H3,(H,58,66)(H,59,68)(H,62,69)(H,63,70)(H,64,67)(H4,56,57,60);3*(H,6,7)/t44?,46-;;;/m0.../s1
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| InChIKey |
GUPMRLYYXYTBFX-YCYDFNDISA-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