Molecule

ID:105351

General Information
Structure
MolImage
Molecular Formula
C₄₀H₅₅N₉O₁₁S
Molecular Mass
869.9834
Exact Mass
869.37417463
Charge
0
InChI
InChI=1S/C40H55N9O11S/c1-61(59,60)19-17-28(42)35(52)45-30(15-16-34(50)51)37(54)48-32(22-27-23-43-24-44-27)39(56)47-31(20-25-10-4-2-5-11-25)38(55)46-29(14-8-9-18-41)36(53)49-33(40(57)58)21-26-12-6-3-7-13-26/h2-7,10-13,23-24,28-33H,8-9,14-22,41-42H2,1H3,(H,43,44)(H,45,52)(H,46,55)(H,47,56)(H,48,54)(H,49,53)(H,50,51)(H,57,58)
InChIKey
QUCFVNGGGFLOES-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCS(=O)(=O)C)N)CCC(=O)O)Cc1nc[nH]c1)Cc1ccccc1
Isomeric Smiles
CS(=O)(=O)CCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1977363
H Acceptors
14
H Donor
10
LogD (pH = 5.5)
-7.77977
LogD (pH = 7.4)
-7.3605056
Log P
-7.2639008
Molar Refractivity
219.9187
Polarizability
86.86604
Polar Surface Area
334.96
Rotatable Bonds
27
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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