Molecule

ID:131055

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₆N₄O₅S₂
Molecular Mass
548.71784
Exact Mass
548.21271227
Charge
0
InChI
InChI=1S/C26H36N4O5S2/c1-15(2)22(30-23(31)19(27)14-36)25(33)29-21(24(32)28-20(26(34)35)10-11-37-3)13-16-8-9-17-6-4-5-7-18(17)12-16/h4-9,12,15,19-22,36H,10-11,13-14,27H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)(H,34,35)/t19-,20-,21-,22-/m0/s1
InChIKey
HZPSWNVHTKOMLQ-CMOCDZPBSA-N
Canonic Smiles
CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N)Cc1ccc2c(c1)cccc2
Isomeric Smiles
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CS)N
Calculated Properties
JChem
Acid pKa
3.547424
H Acceptors
6
H Donor
6
LogD (pH = 5.5)
-0.21910171
LogD (pH = 7.4)
-0.35485002
Log P
-0.2209722
Molar Refractivity
147.2693
Polarizability
59.077435
Polar Surface Area
150.62
Rotatable Bonds
14
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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