Molecule

ID:131167

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₅N₅O₄S
Molecular Mass
465.6094
Exact Mass
465.24097563
Charge
0
InChI
InChI=1S/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)
InChIKey
JIJRURCWBONLPN-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(Cc1ccccc1)N)CC(C)C
Isomeric Smiles
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(Cc1ccccc1)N
Calculated Properties
JChem
Acid pKa
12.190313
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-2.1531575
LogD (pH = 7.4)
-0.48378578
Log P
-0.0021102603
Molar Refractivity
125.0991
Polarizability
49.242897
Polar Surface Area
156.41
Rotatable Bonds
14
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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