Molecule

ID:103758

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₃N₅O₆S
Molecular Mass
565.72522
Exact Mass
565.29340512
Charge
0
InChI
InChI=1S/C27H43N5O6S/c1-18(2)15-22(31-24(34)20(29-17-33)12-14-39-3)25(35)32-23(16-19-9-5-4-6-10-19)26(36)30-21(27(37)38)11-7-8-13-28/h4-6,9-10,17-18,20-23H,7-8,11-16,28H2,1-3H3,(H,29,33)(H,30,36)(H,31,34)(H,32,35)(H,37,38)
InChIKey
OERILMBTPCSYNG-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1ccccc1)CC(C)C)NC=O
Isomeric Smiles
CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.661484
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-1.2559131
LogD (pH = 7.4)
-1.2514343
Log P
-1.2511426
Molar Refractivity
150.0363
Polarizability
58.99326
Polar Surface Area
179.72
Rotatable Bonds
19
Lipinski's Rule of Five
false
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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