Molecule

ID:133928

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₉N₃O₅
Molecular Mass
461.59426
Exact Mass
461.28897136
Charge
0
InChI
InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1
InChIKey
QEJRGURBLQWEOU-FKBYEOEOSA-N
Canonic Smiles
CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)C=O
Isomeric Smiles
CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.445417
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.8275566
LogD (pH = 7.4)
3.8275533
Log P
3.8275566
Molar Refractivity
126.3189
Polarizability
49.722332
Polar Surface Area
113.6
Rotatable Bonds
15
Lipinski's Rule of Five
true
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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