Molecule

ID:105629

General Information
Structure
MolImage
Molecular Formula
C₃₉H₄₀F₃N₅O₁₁
Molecular Mass
811.7570096
Exact Mass
811.26764179
Charge
0
InChI
InChI=1S/C39H40F3N5O11/c1-20(2)33(47-36(54)28(15-22-9-12-25(48)13-10-22)46-38(56)57-19-23-7-5-4-6-8-23)37(55)43-21(3)34(52)45-29(18-31(49)50)35(53)44-24-11-14-26-27(39(40,41)42)17-32(51)58-30(26)16-24/h4-14,16-17,20-21,28-29,33,48H,15,18-19H2,1-3H3,(H,43,55)(H,44,53)(H,45,52)(H,46,56)(H,47,54)(H,49,50)/t21-,28-,29-,33-/m0/s1
InChIKey
QUINXAFKWYKRPT-FNGAAQSASA-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](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C
Isomeric Smiles
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1cc2c(cc1)c(cc(=O)o2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.6620743
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
1.6455408
LogD (pH = 7.4)
0.15724443
Log P
3.4810243
Molar Refractivity
198.6828
Polarizability
75.38134
Polar Surface Area
238.56
Rotatable Bonds
18
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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