Molecule

ID:106525

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₅FN₄O₁₂
Molecular Mass
696.7177032
Exact Mass
696.30180112
Charge
0
InChI
InChI=1S/C32H45FN4O12/c1-19(2)15-24(37-32(45)49-18-20-9-7-6-8-10-20)31(44)35-21(11-13-26(39)46-3)29(42)34-22(12-14-27(40)47-4)30(43)36-23(25(38)17-33)16-28(41)48-5/h6-10,19,21-24H,11-18H2,1-5H3,(H,34,42)(H,35,44)(H,36,43)(H,37,45)/t21-,22-,23-,24-/m0/s1
InChIKey
JQWJGEBRHHCICO-ZJZGAYNASA-N
Canonic Smiles
COC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)CCC(=O)OC)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
Isomeric Smiles
COC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Calculated Properties
JChem
Acid pKa
11.3659525
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
0.72149026
LogD (pH = 7.4)
0.7214492
Log P
0.7214908
Molar Refractivity
167.2278
Polarizability
66.1528
Polar Surface Area
221.6
Rotatable Bonds
25
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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