Molecule

ID:106345

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₉F₃N₈O₈
Molecular Mass
684.6639696
Exact Mass
684.28429491
Charge
0
InChI
InChI=1S/C29H39F3N8O8/c1-14(37-24(44)19(9-10-21(33)41)40-27(46)48-28(2,3)4)23(43)39-18(6-5-11-36-26(34)35)25(45)38-15-7-8-16-17(29(30,31)32)13-22(42)47-20(16)12-15/h7-8,12-14,18-19H,5-6,9-11H2,1-4H3,(H2,33,41)(H,37,44)(H,38,45)(H,39,43)(H,40,46)(H4,34,35,36)/t14-,18-,19-/m0/s1
InChIKey
ALXQQQQMEFASQB-JVPBZIDWSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC(=O)N)C
Isomeric Smiles
C[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.360868
H Acceptors
9
H Donor
8
LogD (pH = 5.5)
-2.7371056
LogD (pH = 7.4)
-2.7292182
Log P
-0.8597135
Molar Refractivity
174.9859
Polarizability
61.880646
Polar Surface Area
256.92
Rotatable Bonds
17
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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