Molecule

ID:132211

General Information
Structure
MolImage
Molecular Formula
C₃₈H₅₂N₁₀O₈
Molecular Mass
776.88168
Exact Mass
776.39695867
Charge
0
InChI
InChI=1S/C38H52N10O8/c1-24(2)21-29(33(50)42-22-32(49)47-19-7-12-30(47)34(51)43-28(36(53)54)11-6-18-41-37(39)40)44-35(52)31-13-8-20-48(31)38(55)56-23-25-14-16-27(17-15-25)46-45-26-9-4-3-5-10-26/h3-5,9-10,14-17,24,28-31H,6-8,11-13,18-23H2,1-2H3,(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H4,39,40,41)/b46-45+
InChIKey
WLJYNHBZKOQNNI-XVIFHXHVSA-N
Canonic Smiles
CC(CC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)C1CCCN1C(=O)OCc1ccc(cc1)/N=N/c1ccccc1)C
Isomeric Smiles
CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C1CCCN1C(=O)OCc1ccc(cc1)/N=N/c1ccccc1
Calculated Properties
JChem
Acid pKa
3.5763814
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
0.5149573
LogD (pH = 7.4)
0.51915497
Log P
0.5191394
Molar Refractivity
217.6696
Polarizability
78.38468
Polar Surface Area
261.07
Rotatable Bonds
19
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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