Molecule

ID:106519

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₀FN₅O₁₁S
Molecular Mass
685.7182032
Exact Mass
685.24290635
Charge
0
InChI
InChI=1S/C29H40FN5O11S/c1-44-24(38)13-20(22(36)15-30)34-27(41)19(11-12-47-3)33-26(40)18(9-10-23(31)37)32-28(42)21(14-25(39)45-2)35-29(43)46-16-17-7-5-4-6-8-17/h4-8,18-21H,9-16H2,1-3H3,(H2,31,37)(H,32,42)(H,33,40)(H,34,41)(H,35,43)/t18-,19-,20-,21-/m0/s1
InChIKey
QFITYVNVMNJELE-TUFLPTIASA-N
Canonic Smiles
CSCC[C@@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(=O)OC)CCC(=O)N
Isomeric Smiles
COC(=O)C[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)CF
Calculated Properties
JChem
Acid pKa
11.412848
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-1.1226894
LogD (pH = 7.4)
-1.1227262
Log P
-1.1226889
Molar Refractivity
162.941
Polarizability
64.16699
Polar Surface Area
238.39
Rotatable Bonds
24
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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