General Information of the Compound
| Compound ID |
CP0921782
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| Compound Name |
((14Z,20R)-15-Ammonio-1-({(4R)-4-[(diphenylacetyl)-amino]-5-[(4-hydroxybenzyl)amino]-5-oxopentyl}amino)-20-{[(4-hydroxybenzyl)amino]carbonyl}-3,13,22-trioxo-23,23-diphenyl-5,8,11-trioxa-2,14,16,21-tetraazatricos-14-en-1-ylidene)ammonium bis(trifluoroacetate)
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| Structure |
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| Formula |
C66H74F6N10O15
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| Molecular Weight |
1361.361
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| Canonical SMILES |
N/C(=N/C(=O)COCCOCCOCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)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/C62H72N10O11.2C2HF3O2/c63-61(65-33-13-23-51(57(77)67-39-43-25-29-49(73)30-26-43)69-59(79)55(45-15-5-1-6-16-45)46-17-7-2-8-18-46)71-53(75)41-82-37-35-81-36-38-83-42-54(76)72-62(64)66-34-14-24-52(58(78)68-40-44-27-31-50(74)32-28-44)70-60(80)56(47-19-9-3-10-20-47)48-21-11-4-12-22-48;2*3-2(4,5)1(6)7/h1-12,15-22,25-32,51-52,55-56,73-74H,13-14,23-24,33-42H2,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H3,63,65,71,75)(H3,64,66,72,76);2*(H,6,7)/t51-,52-;;/m1../s1
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| InChIKey |
GSLWQDQHBMBMMA-BQRGZFDZSA-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