Molecule

ID:106363

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₆F₃N₇O₁₁
Molecular Mass
751.6637496
Exact Mass
751.24248967
Charge
0
InChI
InChI=1S/C32H36F3N7O11/c1-14(2)27(38-15(3)43)31(52)40-20(6-7-24(44)45)28(49)41-21(8-17-12-36-13-37-17)30(51)42-22(11-25(46)47)29(50)39-16-4-5-18-19(32(33,34)35)10-26(48)53-23(18)9-16/h4-5,9-10,12-14,20-22,27H,6-8,11H2,1-3H3,(H,36,37)(H,38,43)(H,39,50)(H,40,52)(H,41,49)(H,42,51)(H,44,45)(H,46,47)/t20-,21-,22-,27-/m0/s1
InChIKey
GWQXSBZVMCUPKL-LFYAFONDSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)CCC(=O)O)Cc1nc[nH]c1
Isomeric Smiles
CC(C)[C@H](NC(=O)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4237025
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
-3.7036204
LogD (pH = 7.4)
-6.270059
Log P
-2.4266734
Molar Refractivity
173.6331
Polarizability
65.8293
Polar Surface Area
275.08
Rotatable Bonds
18
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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