Molecule

ID:38606

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₂N₂O₆
Molecular Mass
504.57418
Exact Mass
504.22603675
Charge
0
InChI
InChI=1S/C29H32N2O6/c1-17(26-24(32)14-29(2,3)15-25(26)33)30-13-12-23(27(34)35)31-28(36)37-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-23,30H,12-16H2,1-3H3,(H,31,36)(H,34,35)/t23-/m0/s1
InChIKey
HFYGXARWFBONMU-QHCPKHFHSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CCNC(=C1C(=O)CC(CC1=O)(C)C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)(CCNC(=C1C(=O)CC(CC1=O)(C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7099626
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.9212142
LogD (pH = 7.4)
0.41081142
Log P
3.713555
Molar Refractivity
139.296
Polarizability
54.567013
Polar Surface Area
121.8
Rotatable Bonds
9
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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