Molecule

ID:106573

General Information
Structure
MolImage
Molecular Formula
C₃₉H₄₂N₄O₇
Molecular Mass
678.77338
Exact Mass
678.3053497
Charge
0
InChI
InChI=1S/C39H42N4O7/c1-49-34-25-29(24-28-16-9-10-17-30(28)34)40-37(46)31(22-26-12-5-3-6-13-26)42-38(47)33-18-11-21-43(33)39(48)32(23-27-14-7-4-8-15-27)41-35(44)19-20-36(45)50-2/h3-10,12-17,24-25,31-33H,11,18-23H2,1-2H3,(H,40,46)(H,41,44)(H,42,47)/t31-,32-,33-/m0/s1
InChIKey
BSPSJKMWAOKLSB-ZDCRTTOTSA-N
Canonic Smiles
COC(=O)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)Cc1ccccc1)Cc1ccccc1
Isomeric Smiles
COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(OC)c2c(c1)cccc2
Calculated Properties
JChem
Acid pKa
12.043388
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.9892797
LogD (pH = 7.4)
3.989271
Log P
3.9892797
Molar Refractivity
188.3161
Polarizability
73.862015
Polar Surface Area
143.14
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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