Molecule

ID:106597

General Information
Structure
MolImage
Molecular Formula
C₄₀H₄₈F₂N₆O₁₁
Molecular Mass
826.8395264
Exact Mass
826.33491283
Charge
0
InChI
InChI=1S/C40H48F2N6O11/c1-20(2)33(39(55)43-22(5)36(52)45-28(17-31(50)57-6)30(49)19-59-35-24(41)12-10-13-25(35)42)48-38(54)29(18-32(51)58-7)46-40(56)34(21(3)4)47-37(53)27-16-15-23-11-8-9-14-26(23)44-27/h8-16,20-22,28-29,33-34H,17-19H2,1-7H3,(H,43,55)(H,45,52)(H,46,56)(H,47,53)(H,48,54)/t22-,28-,29-,33-,34-/m0/s1
InChIKey
UKOOXNFTVLKWED-KEBPGKGCSA-N
Canonic Smiles
COC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)COc1c(F)cccc1F)CC(=O)OC)C)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(n1)cccc2
Isomeric Smiles
COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)C)C(=O)COc1c(F)cccc1F
Calculated Properties
JChem
Acid pKa
11.029044
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
2.406821
LogD (pH = 7.4)
2.406736
Log P
2.4068265
Molar Refractivity
202.8967
Polarizability
80.272385
Polar Surface Area
237.29
Rotatable Bonds
22
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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