Molecule

ID:2212

General Information
Structure
MolImage
Molecular Formula
C₃₃H₅₂N₆O₄
Molecular Mass
596.80378
Exact Mass
596.40500417
Charge
0
InChI
InChI=1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m1/s1
InChIKey
WHLPIOSHBKQGHA-LOYHVIPDSA-N
Canonic Smiles
NCCCC[C@H](C(=O)NCCC1CCCCC1)NC(=O)[C@H](NC(=O)Cc1ccc(cc1)CCCCn1ccnc1C)CO
Isomeric Smiles
Cc1nccn1CCCCc1ccc(CC(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
Calculated Properties
JChem
Acid pKa
12.202588
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.6495718
LogD (pH = 7.4)
-0.46143845
Log P
2.3873196
Molar Refractivity
168.82
Polarizability
65.74633
Polar Surface Area
151.37
Rotatable Bonds
19
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.59
LOG S
-5.3
Solubility (Water)
2.99e-03 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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