Molecule

ID:106598

General Information
Structure
MolImage
Molecular Formula
C₄₀H₄₅F₂N₇O₁₀
Molecular Mass
821.8230064
Exact Mass
821.31959712
Charge
0
InChI
InChI=1S/C40H45F2N7O10/c1-22(2)16-31(48-37(53)28-13-12-23-8-5-6-11-27(23)45-28)39(55)46-29(14-15-34(51)57-3)38(54)49-32(17-24-19-43-21-44-24)40(56)47-30(18-35(52)58-4)33(50)20-59-36-25(41)9-7-10-26(36)42/h5-13,19,21-22,29-32H,14-18,20H2,1-4H3,(H,43,44)(H,46,55)(H,47,56)(H,48,53)(H,49,54)/t29-,30-,31-,32-/m0/s1
InChIKey
QMAZDYPGFKRXHY-YDPTYEFTSA-N
Canonic Smiles
COC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)COc1c(F)cccc1F)CC(=O)OC)Cc1nc[nH]c1)NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(C)C
Isomeric Smiles
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)OC)C(=O)COc1c(F)cccc1F
Calculated Properties
JChem
Acid pKa
10.921418
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
1.4964939
LogD (pH = 7.4)
2.2284126
Log P
2.2788062
Molar Refractivity
203.0327
Polarizability
79.921745
Polar Surface Area
236.87
Rotatable Bonds
23
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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