Molecule

ID:133694

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₈N₄O₇S
Molecular Mass
610.72102
Exact Mass
610.24612058
Charge
0
InChI
InChI=1S/C31H38N4O7S/c1-20(32-26(36)15-16-27(37)38)28(39)33-21(2)30(41)35-17-9-14-25(35)29(40)34-24(18-22-10-5-3-6-11-22)31(42)43-19-23-12-7-4-8-13-23/h3-8,10-13,20-21,24-25H,9,14-19H2,1-2H3,(H,32,36)(H,33,39)(H,34,40)(H,37,38)
InChIKey
TWURVFFNODFJBJ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)SCc1ccccc1)Cc1ccccc1)C)C)CCC(=O)O
Isomeric Smiles
CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)SCc1ccccc1)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0904903
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.4828298
LogD (pH = 7.4)
-1.1992533
Log P
1.9056517
Molar Refractivity
160.7613
Polarizability
62.773174
Polar Surface Area
161.98
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...