Molecule

ID:72629

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₄N₄O₅S
Molecular Mass
490.61556
Exact Mass
490.22499121
Charge
0
InChI
InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
InChIKey
WIGIZIANZCJQQY-RUCARUNLSA-N
Canonic Smiles
CCC1=C(C)CN(C1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1CC[C@H](CC1)C
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)NC(=O)N[C@@H]1CC[C@H](CC1)C)CCNC(=O)N1CC(=C(C1=O)CC)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.23
LogD (pH = 5.5)
2.91
Log P
3.12
Rotatable Bonds
6
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
5.62
Polar Surface Area
124.68
Polarizability
53.49
Molar Refractivity
129.80
LOG S
-5.65
Data Source
Names and Identifiers
Registration numbers
Properties
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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