Molecule

ID:106349

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₄F₃N₅O₁₃
Molecular Mass
729.6118696
Exact Mass
729.21052083
Charge
0
InChI
InChI=1S/C30H34F3N5O13/c1-12(2)25(38-26(47)17(6-7-21(40)41)36-28(49)18(10-22(42)43)34-13(3)39)29(50)37-19(11-23(44)45)27(48)35-14-4-5-15-16(30(31,32)33)9-24(46)51-20(15)8-14/h4-5,8-9,12,17-19,25H,6-7,10-11H2,1-3H3,(H,34,39)(H,35,48)(H,36,49)(H,37,50)(H,38,47)(H,40,41)(H,42,43)(H,44,45)/t17-,18-,19-,25-/m0/s1
InChIKey
GZDRODOYEFEHGG-NUDCOPPTSA-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)CC(=O)O)CCC(=O)O
Isomeric Smiles
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)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
3.3861065
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
-6.030276
LogD (pH = 7.4)
-10.821213
Log P
-1.2104636
Molar Refractivity
162.6725
Polarizability
61.966278
Polar Surface Area
283.7
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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