Molecule

ID:106466

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₂ClN₃O₅
Molecular Mass
502.00238
Exact Mass
501.20304882
Charge
0
InChI
InChI=1S/C26H32ClN3O5/c1-18(2)13-22(25(33)30-21(23(31)15-27)14-19-9-5-3-6-10-19)29-24(32)16-28-26(34)35-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22-/m0/s1
InChIKey
BRGPJZPHCVTNNI-VXKWHMMOSA-N
Canonic Smiles
ClCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)CC(C)C)Cc1ccccc1
Isomeric Smiles
CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.776525
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.719503
LogD (pH = 7.4)
3.719487
Log P
3.7195032
Molar Refractivity
132.8751
Polarizability
51.95003
Polar Surface Area
113.6
Rotatable Bonds
14
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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