Molecule

ID:1406

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₂N₄O₆S
Molecular Mass
574.73198
Exact Mass
574.28250608
Charge
0
InChI
InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1
InChIKey
YJNCFXPJICILOK-HHHXNRCGSA-N
Canonic Smiles
CCCCCc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)C(C)C)CCN1CCOCC1
Isomeric Smiles
CCCCCc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N(CCN1CCOCC1)[C@H](C(C)C)C(=O)NO
Calculated Properties
JChem
Acid pKa
8.7077465
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
4.184457
LogD (pH = 7.4)
4.311455
Log P
4.334472
Molar Refractivity
157.2425
Polarizability
60.940586
Polar Surface Area
128.28
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.78
LOG S
-4.75
Solubility (Water)
1.01e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation