Molecule

ID:106560

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₉N₇O₆
Molecular Mass
617.69536
Exact Mass
617.296182
Charge
0
InChI
InChI=1S/C32H39N7O6/c1-44-27-18-23(17-22-11-5-6-12-24(22)27)37-29(41)25(13-7-15-35-31(33)34)38-30(42)26-14-8-16-39(26)28(40)19-36-32(43)45-20-21-9-3-2-4-10-21/h2-6,9-12,17-18,25-26H,7-8,13-16,19-20H2,1H3,(H,36,43)(H,37,41)(H,38,42)(H4,33,34,35)/t25-,26-/m0/s1
InChIKey
GRFKZYIOWWFSLU-UIOOFZCWSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCc2ccccc2)CCCNC(=N)N)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCc2ccccc2)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.331405
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-0.8447758
LogD (pH = 7.4)
-0.8406432
Log P
1.1969038
Molar Refractivity
178.5838
Polarizability
65.369934
Polar Surface Area
187.97
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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