Molecule

ID:4009

General Information
Structure
MolImage
Molecular Formula
C₃₃H₄₃N₅O₅S
Molecular Mass
621.79002
Exact Mass
621.2984905
Charge
0
InChI
InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m1/s1
InChIKey
PPIYQXGSPPWVLJ-FIRIVFDPSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)N[C@@H](C(=O)N[C@@H](CCS(=O)(=O)NOCc1ccccc1)CCc1ccccc1)Cc1ccccc1
Isomeric Smiles
CN1CCN(CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)NOCc1ccccc1
Calculated Properties
JChem
Acid pKa
10.094367
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.8665997
LogD (pH = 7.4)
3.2507253
Log P
3.396218
Molar Refractivity
171.3846
Polarizability
67.493
Polar Surface Area
120.08
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.51
LOG S
-4.89
Solubility (Water)
8.00e-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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