Molecule

ID:1994

General Information
Structure
Molecular Formula
C₃₁H₄₂N₄O₅S
Molecular Mass
582.75398
Exact Mass
582.28759146
Charge
0
InChI
InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/b23-16+/t26-,29-/m1/s1
InChIKey
OFBHNKJTHNHXQT-OIWPGSPOSA-N
Canonic Smiles
CCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(CC1)N1CCOCC1)/C=C/S(=O)(=O)c1ccccc1
Isomeric Smiles
CCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(CC1)N1CCOCC1)/C=C/S(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.908455
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.9109785
LogD (pH = 7.4)
2.4968238
Log P
2.7893167
Molar Refractivity
160.6036
Polarizability
63.129257
Polar Surface Area
108.05
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.73
LOG S
-4.57
Solubility (Water)
1.58e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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