Molecule

ID:103755

General Information
Structure
MolImage
Molecular Formula
C₄₄H₅₉N₅O₈
Molecular Mass
785.96796
Exact Mass
785.43636387
Charge
0
InChI
InChI=1S/C44H59N5O8/c1-28(2)23-33(46-41(53)36(26-31-19-13-9-14-20-31)49-43(56)57-44(5,6)7)38(50)47-35(25-30-17-11-8-12-18-30)40(52)45-34(24-29(3)4)39(51)48-37(42(54)55)27-32-21-15-10-16-22-32/h8-22,28-29,33-37H,23-27H2,1-7H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,49,56)(H,54,55)
InChIKey
NGNZQSPFQJCBJQ-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CC(C)C)Cc1ccccc1)NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)C
Isomeric Smiles
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.014878
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
4.749306
LogD (pH = 7.4)
3.0940247
Log P
6.2445097
Molar Refractivity
215.7641
Polarizability
84.66302
Polar Surface Area
192.03
Rotatable Bonds
22
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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