Molecule

ID:72869

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁N₃O₆S₂
Molecular Mass
497.62804
Exact Mass
497.16542773
Charge
0
InChI
InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1
InChIKey
SNUDIPVBUUXCDG-QHSBEEBCSA-N
Canonic Smiles
C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)OCOC(=O)C(C)(C)C)SC1CN(C1)C1=NCCS1)O
Isomeric Smiles
[C@@H]1(C(=O)N2[C@@H]1[C@H](C(=C2C(=O)OCOC(=O)C(C)(C)C)SC1CN(C1)C1=NCCS1)C)[C@@H](C)O
Calculated Properties
JChem
Acid pKa
14.998237
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.7667995
LogD (pH = 7.4)
1.5615025
Log P
1.5921878
Molar Refractivity
127.4265
Polarizability
49.59826
Polar Surface Area
108.74
Rotatable Bonds
9
Lipinski's Rule of Five
true
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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