Molecule

ID:129603

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₁N₃O₆S₂
Molecular Mass
473.60664
Exact Mass
473.16542773
Charge
0
InChI
InChI=1S/C20H31N3O6S2/c1-11(2)18-15(24)9-17(26)29-13-6-4-5-7-30-31-10-14(20(28)23-18)22-19(27)12(3)21-16(25)8-13/h4,6,11-15,18,24H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/t12-,13-,14-,15+,18-/m1/s1
InChIKey
XFLBOEMFLGLWFF-ZURLZEQWSA-N
Canonic Smiles
O=C1O[C@@H]2/C=C\CCSSC[C@H](C(=O)N[C@@H]([C@H](C1)O)C(C)C)NC(=O)[C@H](NC(=O)C2)C
Isomeric Smiles
CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C\[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O
Calculated Properties
JChem
Acid pKa
10.836687
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.16099304
LogD (pH = 7.4)
-0.16113201
Log P
-0.16099125
Molar Refractivity
120.2869
Polarizability
47.164772
Polar Surface Area
133.83
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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