Molecule

ID:106516

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₃FN₆O₁₀
Molecular Mass
690.7164232
Exact Mass
690.30246983
Charge
0
InChI
InChI=1S/C32H43FN6O10/c1-19(2)12-24(39-32(46)49-17-20-8-6-5-7-9-20)30(44)36-22(10-11-27(41)47-3)29(43)38-25(13-21-16-34-18-35-21)31(45)37-23(26(40)15-33)14-28(42)48-4/h5-9,16,18-19,22-25H,10-15,17H2,1-4H3,(H,34,35)(H,36,44)(H,37,45)(H,38,43)(H,39,46)/t22-,23-,24-,25-/m0/s1
InChIKey
YXRKBEPGVHOXSV-QORCZRPOSA-N
Canonic Smiles
COC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)Cc1nc[nH]c1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
Isomeric Smiles
COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Calculated Properties
JChem
Acid pKa
11.289476
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-0.28587946
LogD (pH = 7.4)
0.44610298
Log P
0.4964272
Molar Refractivity
168.6643
Polarizability
66.211205
Polar Surface Area
223.98
Rotatable Bonds
23
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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