Molecule

ID:4313

General Information
Structure
Molecular Formula
C₂₀H₃₃N₅O₅S₂
Molecular Mass
487.63652
Exact Mass
487.19231118
Charge
0
InChI
InChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1
InChIKey
AIIJKVORRBMJHS-RRQGHBQHSA-N
Canonic Smiles
CSCC[C@@H](C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@@H]([C@@H](O)C)NS(=O)(=O)CCC
Isomeric Smiles
N=C(N)c1ccc(CNC(=O)[C@H](CCSC)NC(=O)[C@H](NS(=O)(=O)CCC)[C@H](C)O)cc1
Calculated Properties
JChem
Acid pKa
8.588605
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-3.0547419
LogD (pH = 7.4)
-2.1165552
Log P
-0.97545516
Molar Refractivity
136.2911
Polarizability
49.45112
Polar Surface Area
174.47
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.1
LOG S
-3.92
Solubility (Water)
5.89e-02 g/l
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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