Molecule

ID:106527

General Information
Structure
MolImage
Molecular Formula
C₃₅H₃₅FN₄O₁₀S
Molecular Mass
722.7366032
Exact Mass
722.20579256
Charge
0
InChI
InChI=1S/C35H35FN4O10S/c1-16(2)30(32(46)37-17(3)31(45)39-25(26(43)15-36)14-29(44)48-4)40-34(51)38-18-5-8-22-21(11-18)33(47)50-35(22)23-9-6-19(41)12-27(23)49-28-13-20(42)7-10-24(28)35/h5-13,16-17,25,30,41-42H,14-15H2,1-4H3,(H,37,46)(H,39,45)(H2,38,40,51)/t17-,25-,30-/m0/s1
InChIKey
HTVXQJAJPCZKBH-DJGKDQAASA-N
Canonic Smiles
FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O)C)CC(=O)OC
Isomeric Smiles
COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=S)Nc1cc2c(cc1)C1(OC2=O)c2c(cc(O)cc2)Oc2c1ccc(c2)O)C(C)C)C(=O)CF
Calculated Properties
JChem
Acid pKa
8.603513
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
3.666473
LogD (pH = 7.4)
3.6403687
Log P
3.6668096
Molar Refractivity
186.182
Polarizability
70.83525
Polar Surface Area
201.62
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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