Molecule

ID:106321

General Information
Structure
MolImage
Molecular Formula
C₃₆H₅₂F₃N₉O₁₀
Molecular Mass
827.8475896
Exact Mass
827.37892357
Charge
0
InChI
InChI=1S/C36H52F3N9O10/c1-18(2)15-25(47-32(55)23(7-4-5-13-40)45-27(50)11-12-28(51)52)33(56)48-30(19(3)49)34(57)46-24(8-6-14-43-35(41)42)31(54)44-20-9-10-21-22(36(37,38)39)17-29(53)58-26(21)16-20/h9-10,16-19,23-25,30,49H,4-8,11-15,40H2,1-3H3,(H,44,54)(H,45,50)(H,46,57)(H,47,55)(H,48,56)(H,51,52)(H4,41,42,43)/t19-,23+,24+,25+,30+/m1/s1
InChIKey
AMGNOHKQNPVMHJ-PLDXUHMYSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CCCNC(=N)N)[C@H](O)C)CC(C)C)NC(=O)CCC(=O)O
Isomeric Smiles
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.753584
H Acceptors
13
H Donor
11
LogD (pH = 5.5)
-5.729956
LogD (pH = 7.4)
-5.3025904
Log P
-2.9331462
Molar Refractivity
212.0831
Polarizability
76.73066
Polar Surface Area
317.25
Rotatable Bonds
24
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...