Molecule
ID:39450
General Information
Molecular Formula
C₃₉H₃₄N₂O₅
Molecular Mass
610.69766
Exact Mass
610.2467722
Charge
0
InChI
InChI=1S/C39H34N2O5/c42-36(41-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)24-30(25-37(43)44)40-38(45)46-26-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35/h1-23,30,35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t30-/m0/s1
InChIKey
AOQYYASFUBPOHJ-PMERELPUSA-N
Canonic Smiles
OC(=O)C[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(=O)(C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.102616
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
5.6507697
LogD (pH = 7.4)
3.9647195
Log P
7.0620174
Molar Refractivity
177.0059
Polarizability
69.5311
Polar Surface Area
104.73
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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