Molecule

ID:38593

General Information
Structure
MolImage
Molecular Formula
C₃₃H₂₈N₂O₆
Molecular Mass
548.58522
Exact Mass
548.19473663
Charge
0
InChI
InChI=1S/C33H28N2O6/c36-31(37)30(35-33(39)41-19-29-26-15-7-3-11-22(26)23-12-4-8-16-27(23)29)17-34-32(38)40-18-28-24-13-5-1-9-20(24)21-10-2-6-14-25(21)28/h1-16,28-30H,17-19H2,(H,34,38)(H,35,39)(H,36,37)/t30-/m1/s1
InChIKey
CEEGOSWFFHSPHM-SSEXGKCCSA-N
Canonic Smiles
O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](CNC(=O)OCC1c2c(c3c1cccc3)cccc2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.634058
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.6530619
LogD (pH = 7.4)
2.1847043
Log P
5.515554
Molar Refractivity
151.8581
Polarizability
61.234753
Polar Surface Area
113.96
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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