Molecule

ID:64863

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₀N₄O₄
Molecular Mass
498.5729
Exact Mass
498.22670546
Charge
0
InChI
InChI=1S/C29H30N4O4/c1-18(37-29(2,3)4)26(27(34)33-25-16-10-9-15-24(25)31-32-33)30-28(35)36-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-16,18,23,26H,17H2,1-4H3,(H,30,35)/t18-,26+/m1/s1
InChIKey
YEVGPNGFTGWMMU-DWXRJYCRSA-N
Canonic Smiles
O=C(N[C@H](C(=O)n1nnc2c1cccc2)[C@H](OC(C)(C)C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](C(=O)n1nnc2c1cccc2)([C@H](OC(C)(C)C)C)NC(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
8.846953
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.95631
LogD (pH = 7.4)
4.9412694
Log P
4.9565053
Molar Refractivity
139.7811
Polarizability
56.506805
Polar Surface Area
95.34
Rotatable Bonds
8
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
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References
Bioactivity
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