Molecule

ID:106354

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₅F₃N₆O₁₂S
Molecular Mass
760.6921096
Exact Mass
760.19857625
Charge
0
InChI
InChI=1S/C30H35F3N6O12S/c1-13(40)35-19(11-23(42)43)29(50)38-18(7-8-52-2)27(48)37-17(4-6-22(34)41)26(47)39-20(12-24(44)45)28(49)36-14-3-5-21-15(9-14)16(30(31,32)33)10-25(46)51-21/h3,5,9-10,17-20H,4,6-8,11-12H2,1-2H3,(H2,34,41)(H,35,40)(H,36,49)(H,37,48)(H,38,50)(H,39,47)(H,42,43)(H,44,45)/t17-,18-,19-,20-/m0/s1
InChIKey
WOPWHQKXAFMGPD-MUGJNUQGSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)c(cc(=O)o2)C(F)(F)F)CC(=O)O)CCC(=O)N)NC(=O)[C@@H](NC(=O)C)CC(=O)O
Isomeric Smiles
CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)c(cc(=O)o2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4681933
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
-5.6371617
LogD (pH = 7.4)
-8.746961
Log P
-2.253473
Molar Refractivity
172.5878
Polarizability
65.63738
Polar Surface Area
289.49
Rotatable Bonds
20
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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