Molecule

ID:4672

General Information
Structure
Molecular Formula
C₂₄H₃₃N₃O₄S
Molecular Mass
459.60152
Exact Mass
459.21917755
Charge
0
InChI
InChI=1S/C24H33N3O4S/c1-17-8-10-18-6-5-7-19(12-18)15-24(2,25)23(28)31-16-20-13-21(11-9-17)26-22(14-20)27(3)32(4,29)30/h5-7,12-14,17H,8-11,15-16,25H2,1-4H3/t17-,24-/m1/s1
InChIKey
QWDOKZPZLWNULU-MZNJEOGPSA-N
Canonic Smiles
C[C@H]1CCc2cc(COC(=O)[C@](Cc3cc(CC1)ccc3)(C)N)cc(n2)N(S(=O)(=O)C)C
Isomeric Smiles
c12cc(CC[C@@H](CCc3cccc(C[C@@](C(=O)OC1)(C)N)c3)C)nc(c2)N(S(=O)(=O)C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7015136
LogD (pH = 7.4)
3.1907983
Log P
3.4121063
Molar Refractivity
125.1558
Polarizability
49.675488
Polar Surface Area
102.59
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.57
LOG S
-5.43
Solubility (Water)
1.70e-03 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