Molecule

ID:106342

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₁F₃N₄O₆
Molecular Mass
610.6649496
Exact Mass
610.29781971
Charge
0
InChI
InChI=1S/C30H41F3N4O6/c1-15(2)10-22(34-18(7)38)28(41)37-24(12-17(5)6)29(42)36-23(11-16(3)4)27(40)35-19-8-9-20-21(30(31,32)33)14-26(39)43-25(20)13-19/h8-9,13-17,22-24H,10-12H2,1-7H3,(H,34,38)(H,35,40)(H,36,42)(H,37,41)/t22-,23-,24-/m0/s1
InChIKey
MHIJTPMBJGOLKE-HJOGWXRNSA-N
Canonic Smiles
CC(C[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)C
Isomeric Smiles
CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.731521
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
3.8376648
LogD (pH = 7.4)
3.8376472
Log P
3.837665
Molar Refractivity
154.5391
Polarizability
58.528385
Polar Surface Area
142.7
Rotatable Bonds
14
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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