Molecule

ID:106566

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₃N₅O₄
Molecular Mass
513.67212
Exact Mass
513.33150488
Charge
0
InChI
InChI=1S/C28H43N5O4/c1-17(2)14-23(33-28(36)25(30)18(3)4)27(35)32-22(12-8-9-13-29)26(34)31-20-15-19-10-6-7-11-21(19)24(16-20)37-5/h6-7,10-11,15-18,22-23,25H,8-9,12-14,29-30H2,1-5H3,(H,31,34)(H,32,35)(H,33,36)/t22-,23-,25+/m0/s1
InChIKey
NTJVVCBHEXNCDD-SONWIMMPSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H](C(C)C)N)CC(C)C
Isomeric Smiles
COc1cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)C(C)C)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.263051
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-2.9443274
LogD (pH = 7.4)
-0.85278577
Log P
2.6240628
Molar Refractivity
146.2642
Polarizability
58.325466
Polar Surface Area
148.57
Rotatable Bonds
14
Lipinski's Rule of Five
false
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