Molecule

ID:106552

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₅N₅O₅
Molecular Mass
485.5759
Exact Mass
485.26381925
Charge
0
InChI
InChI=1S/C25H35N5O5/c1-15(27-17(3)31)23(32)28-16(2)24(33)30-21(11-7-8-12-26)25(34)29-19-13-18-9-5-6-10-20(18)22(14-19)35-4/h5-6,9-10,13-16,21H,7-8,11-12,26H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)(H,30,33)/t15-,16-,21-/m0/s1
InChIKey
IIHKMIVHSZBKLQ-QYWGDWMGSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)C
Isomeric Smiles
COc1cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
11.994787
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-2.722659
LogD (pH = 7.4)
-2.302156
Log P
0.30130398
Molar Refractivity
133.0388
Polarizability
52.48641
Polar Surface Area
151.65
Rotatable Bonds
12
Lipinski's Rule of Five
true
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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