Molecule

ID:106553

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₂N₆O₆
Molecular Mass
500.54748
Exact Mass
500.23833277
Charge
0
InChI
InChI=1S/C24H32N6O6/c1-36-19-13-16(12-15-6-2-3-7-17(15)19)29-23(35)18(8-5-11-27-24(25)26)30-21(32)14-28-20(31)9-4-10-22(33)34/h2-3,6-7,12-13,18H,4-5,8-11,14H2,1H3,(H,28,31)(H,29,35)(H,30,32)(H,33,34)(H4,25,26,27)/t18-/m0/s1
InChIKey
YUOVUYMTUFFHHE-SFHVURJKSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H](NC(=O)CNC(=O)CCCC(=O)O)CCCNC(=N)N)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCC(=O)O)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
3.778089
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-1.8915423
LogD (pH = 7.4)
-1.8848788
Log P
-1.8848653
Molar Refractivity
142.8554
Polarizability
51.46952
Polar Surface Area
195.73
Rotatable Bonds
14
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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