Molecule

ID:106599

General Information
Structure
MolImage
Molecular Formula
C₃₆H₄₁F₂N₅O₁₀
Molecular Mass
741.7350464
Exact Mass
741.28214898
Charge
0
InChI
InChI=1S/C36H41F2N5O10/c1-19(2)31(36(50)42-27(17-30(46)52-5)28(44)18-53-32-22(37)10-8-11-23(32)38)43-35(49)26(15-16-29(45)51-4)41-33(47)20(3)39-34(48)25-14-13-21-9-6-7-12-24(21)40-25/h6-14,19-20,26-27,31H,15-18H2,1-5H3,(H,39,48)(H,41,47)(H,42,50)(H,43,49)/t20-,26-,27-,31-/m0/s1
InChIKey
UIRLPKKPUHKVKW-DFMYRHPSSA-N
Canonic Smiles
COC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)COc1c(F)cccc1F)CC(=O)OC)C(C)C)NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)C
Isomeric Smiles
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)COc1c(F)cccc1F
Calculated Properties
JChem
Acid pKa
11.0124035
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
2.3445058
LogD (pH = 7.4)
2.3444173
Log P
2.3445115
Molar Refractivity
181.3587
Polarizability
71.6744
Polar Surface Area
208.19
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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