General Information of the Compound
| Compound ID |
CP0919595
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| Compound Name |
(E)-{[4-(4-{4-[1-(4-{[(1Z)-Ammonio({(4R)-4-[(diphenylacetyl)amino]-5-[(4-hydroxybenzyl)amino]-5-oxopentyl}amino)methylene]amino}-4-oxobutyl)-1H-1,2,3-triazol-4-yl]phenyl}-1H-1,2,3-triazol-1-yl)butanoyl]amino}-({(4R)-4-[(diphenylacetyl)amino]-5-[(4-hydroxybenzyl)amino]-5-oxopentyl}imino)methanaminium bis(trifluoroacetate)
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| Structure |
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| Formula |
C76H80F6N16O12
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| Molecular Weight |
1523.564
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| Canonical SMILES |
N/C(=N/C(=O)CCCn1cc(-c2ccc(-c3cn(CCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c4ccccc4)c4ccccc4)C(=O)NCc4ccc(O)cc4)nn3)cc2)nn1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C72H78N16O8.2C2HF3O2/c73-71(75-41-13-25-59(67(93)77-45-49-29-37-57(89)38-30-49)79-69(95)65(53-17-5-1-6-18-53)54-19-7-2-8-20-54)81-63(91)27-15-43-87-47-61(83-85-87)51-33-35-52(36-34-51)62-48-88(86-84-62)44-16-28-64(92)82-72(74)76-42-14-26-60(68(94)78-46-50-31-39-58(90)40-32-50)80-70(96)66(55-21-9-3-10-22-55)56-23-11-4-12-24-56;2*3-2(4,5)1(6)7/h1-12,17-24,29-40,47-48,59-60,65-66,89-90H,13-16,25-28,41-46H2,(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H3,73,75,81,91)(H3,74,76,82,92);2*(H,6,7)/t59-,60-;;/m1../s1
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| InChIKey |
XAEABZRWRTZGPG-ZAZGPVRBSA-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