Molecule

ID:38607

General Information
Structure
MolImage
Molecular Formula
C₃₉H₃₆N₂O₄
Molecular Mass
596.71414
Exact Mass
596.26750764
Charge
0
InChI
InChI=1S/C39H36N2O4/c1-27-20-22-30(23-21-27)39(28-12-4-2-5-13-28,29-14-6-3-7-15-29)40-25-24-36(37(42)43)41-38(44)45-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-36,40H,24-26H2,1H3,(H,41,44)(H,42,43)/t36-/m1/s1
InChIKey
RXKBBKLPMHPIKD-PSXMRANNSA-N
Canonic Smiles
Cc1ccc(cc1)C(c1ccccc1)(c1ccccc1)NCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](CCNC(c1ccc(cc1)C)(c1ccccc1)c1ccccc1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.5687149
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
5.579611
LogD (pH = 7.4)
5.562881
Log P
5.5818834
Molar Refractivity
177.5097
Polarizability
69.81438
Polar Surface Area
87.66
Rotatable Bonds
12
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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