Molecule

ID:106582

General Information
Structure
MolImage
Molecular Formula
C₃₄H₅₄N₁₀O₆
Molecular Mass
698.85596
Exact Mass
698.4227795
Charge
0
InChI
InChI=1S/C34H54N10O6/c1-20(2)17-26(44-33(48)50-34(3,4)5)30(47)43-25(14-10-16-40-32(37)38)29(46)42-24(13-9-15-39-31(35)36)28(45)41-22-18-21-11-7-8-12-23(21)27(19-22)49-6/h7-8,11-12,18-20,24-26H,9-10,13-17H2,1-6H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H4,35,36,39)(H4,37,38,40)/t24-,25-,26-/m0/s1
InChIKey
CLPUUEFLPRJCNR-GSDHBNRESA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.344996
H Acceptors
11
H Donor
10
LogD (pH = 5.5)
-3.2907326
LogD (pH = 7.4)
-3.282923
Log P
0.9810479
Molar Refractivity
211.681
Polarizability
74.258255
Polar Surface Area
258.66
Rotatable Bonds
20
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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