Molecule
ID:39462
General Information
Molecular Formula
C₄₀H₃₆N₂O₅
Molecular Mass
624.72424
Exact Mass
624.26242226
Charge
0
InChI
InChI=1S/C40H36N2O5/c43-37(42-40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)25-24-31(26-38(44)45)41-39(46)47-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,31,36H,24-27H2,(H,41,46)(H,42,43)(H,44,45)/t31-/m0/s1
InChIKey
YWEDBQXENWAMAS-HKBQPEDESA-N
Canonic Smiles
OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
N(C(=O)CC[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.9651642
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
5.8077164
LogD (pH = 7.4)
4.171961
Log P
7.3506784
Molar Refractivity
181.7609
Polarizability
71.37619
Polar Surface Area
104.73
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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