Molecule

ID:106569

General Information
Structure
MolImage
Molecular Formula
C₃₅H₄₁N₅O₈
Molecular Mass
659.72874
Exact Mass
659.2955133
Charge
0
InChI
InChI=1S/C35H41N5O8/c1-21(36-30(41)15-16-31(42)43)32(44)37-22(2)35(47)40-17-9-14-28(40)34(46)39-27(18-23-10-5-4-6-11-23)33(45)38-25-19-24-12-7-8-13-26(24)29(20-25)48-3/h4-8,10-13,19-22,27-28H,9,14-18H2,1-3H3,(H,36,41)(H,37,44)(H,38,45)(H,39,46)(H,42,43)/t21-,22-,27-,28-/m0/s1
InChIKey
OYAZTKXTUGFYSZ-MPPVQRIUSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)C)C)Cc2ccccc2)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
4.0904903
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
0.22771847
LogD (pH = 7.4)
-1.4543657
Log P
1.6505404
Molar Refractivity
176.2254
Polarizability
68.94499
Polar Surface Area
183.24
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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