Molecule

ID:106406

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₃N₅O₆
Molecular Mass
487.54872
Exact Mass
487.2430838
Charge
0
InChI
InChI=1S/C24H33N5O6/c1-13-11-21(31)35-20-12-17(8-9-18(13)20)28-24(34)19(7-5-6-10-25)29-23(33)15(3)27-22(32)14(2)26-16(4)30/h8-9,11-12,14-15,19H,5-7,10,25H2,1-4H3,(H,26,30)(H,27,32)(H,28,34)(H,29,33)/t14-,15-,19-/m0/s1
InChIKey
IGTZKZNAOYCQTL-DOXZYTNZSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)C
Isomeric Smiles
C[C@H](NC(=O)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
Calculated Properties
JChem
Acid pKa
11.859859
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.4449444
LogD (pH = 7.4)
-3.0241053
Log P
-0.4209931
Molar Refractivity
129.898
Polarizability
49.745872
Polar Surface Area
168.72
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation