Molecule

ID:3517

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₁N₃O₄S₂
Molecular Mass
477.63994
Exact Mass
477.17559849
Charge
0
InChI
InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
InChIKey
XFILPEOLDIKJHX-QYZOEREBSA-N
Canonic Smiles
CNC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C(=O)NO)CSc1cccs1)CC(C)C)Cc1ccccc1
Isomeric Smiles
[C@H](C(=O)NO)(CSc1cccs1)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
8.856091
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
3.2718008
LogD (pH = 7.4)
3.257128
Log P
3.2719913
Molar Refractivity
127.3039
Polarizability
49.851807
Polar Surface Area
107.53
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-5.44
Solubility (Water)
1.73e-03 g/l
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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