Molecule

ID:131793

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₀N₄O₆S
Molecular Mass
584.7268
Exact Mass
584.26685602
Charge
0
InChI
InChI=1S/C30H40N4O6S/c1-20(2)16-24(32-27(36)23(31-19-35)14-15-41-3)28(37)33-25(17-21-10-6-4-7-11-21)29(38)34-26(30(39)40)18-22-12-8-5-9-13-22/h4-13,19-20,23-26H,14-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)(H,39,40)
InChIKey
PJENNOWAVBNNNE-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)Cc1ccccc1)CC(C)C)NC=O
Isomeric Smiles
CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C(CCSC)NC=O
Calculated Properties
JChem
Acid pKa
3.8934326
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
1.1880373
LogD (pH = 7.4)
-0.41691208
Log P
2.8000708
Molar Refractivity
157.3431
Polarizability
61.510296
Polar Surface Area
153.7
Rotatable Bonds
17
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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