Molecule

ID:134768

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₂N₂O₆
Molecular Mass
470.5288978
Exact Mass
470.22010654
Charge
0
InChI
InChI=1S/C26H32N2O6/c1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1/i27+1,28+1
InChIKey
UMRUUWFGLGNQLI-SBAWBPENSA-N
Canonic Smiles
O=C([15NH][C@H](C(=O)O)CCCC[15NH]C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
CC(C)(C)OC(=O)[15NH]CCCC[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.64854
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.5570035
LogD (pH = 7.4)
1.0800352
Log P
4.405514
Molar Refractivity
126.7623
Polarizability
50.63361
Polar Surface Area
113.96
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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