Molecule

ID:106355

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₄F₃N₅O₁₁
Molecular Mass
685.6023696
Exact Mass
685.22069159
Charge
0
InChI
InChI=1S/C29H34F3N5O11/c1-12(2)24(37-26(45)18(7-8-21(39)40)35-25(44)13(3)33-14(4)38)28(47)36-19(11-22(41)42)27(46)34-15-5-6-16-17(29(30,31)32)10-23(43)48-20(16)9-15/h5-6,9-10,12-13,18-19,24H,7-8,11H2,1-4H3,(H,33,38)(H,34,46)(H,35,44)(H,36,47)(H,37,45)(H,39,40)(H,41,42)/t13-,18-,19-,24-/m0/s1
InChIKey
OGDZWRZGOFQIOD-MNOOHBRVSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCC(=O)O
Isomeric Smiles
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.6263585
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-3.6602817
LogD (pH = 7.4)
-6.910787
Log P
-0.5686517
Molar Refractivity
156.6371
Polarizability
59.430145
Polar Surface Area
246.4
Rotatable Bonds
16
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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