Molecule

ID:103488

General Information
Structure
MolImage
Molecular Formula
C₃₃H₄₂N₈O₁₀S₂
Molecular Mass
774.86418
Exact Mass
774.24653158
Charge
0
InChI
InChI=1S/C33H42N8O10S2/c34-20-15-52-53-16-25(33(50)51)41-32(49)24(14-27(36)44)40-29(46)21(10-11-26(35)43)37-30(47)23(12-17-4-2-1-3-5-17)39-31(48)22(38-28(20)45)13-18-6-8-19(42)9-7-18/h1-9,20-25,42H,10-16,34H2,(H2,35,43)(H2,36,44)(H,37,47)(H,38,45)(H,39,48)(H,40,46)(H,41,49)(H,50,51)
InChIKey
ICSANXSPLDFBSA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(N)CSSCC(NC(=O)C(NC1=O)CC(=O)N)C(=O)O
Isomeric Smiles
NC1CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2019262
H Acceptors
11
H Donor
10
LogD (pH = 5.5)
-5.341035
LogD (pH = 7.4)
-5.517255
Log P
-5.342955
Molar Refractivity
192.5506
Polarizability
75.38671
Polar Surface Area
315.23
Rotatable Bonds
10
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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