Molecule

ID:106506

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₃FN₄O₁₁
Molecular Mass
654.6810232
Exact Mass
654.29123644
Charge
0
InChI
InChI=1S/C30H43FN4O11/c1-6-17(2)25(35-30(43)46-16-19-10-8-7-9-11-19)28(41)32-20(12-13-23(38)44-4)27(40)34-26(18(3)36)29(42)33-21(22(37)15-31)14-24(39)45-5/h7-11,17-18,20-21,25-26,36H,6,12-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,40)(H,35,43)/t17-,18+,20-,21-,25-,26-/m0/s1
InChIKey
PHLCQASLWHYEMX-DEKIMQJDSA-N
Canonic Smiles
COC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)[C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)OCc1ccccc1
Isomeric Smiles
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Calculated Properties
JChem
Acid pKa
11.206472
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
0.37636548
LogD (pH = 7.4)
0.37630615
Log P
0.37636623
Molar Refractivity
157.5538
Polarizability
62.295883
Polar Surface Area
215.53
Rotatable Bonds
22
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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