Molecule

ID:3922

General Information
Structure
MolImage
Molecular Formula
C₃₉H₄₃N₄O₆P
Molecular Mass
694.755681
Exact Mass
694.29202175
Charge
0
InChI
InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36-/m0/s1
InChIKey
YQEMFOGNUTYMTJ-NUHNATIRSA-N
Canonic Smiles
O=C(N[C@@H]([P@](=O)(C[C@@H](C(=O)N[C@@H](C(=O)N)Cc1c[nH]c2c1cccc2)CCCc1ccccc1)O)Cc1ccccc1)OCc1ccccc1
Isomeric Smiles
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCc1ccccc1)C[P@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
1.5434463
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
3.165071
LogD (pH = 7.4)
3.2040017
Log P
3.1889815
Molar Refractivity
191.2791
Polarizability
75.890976
Polar Surface Area
160.71
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.02
LOG S
-6.29
Solubility (Water)
3.59e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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