Molecule

ID:39381

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₀N₄O₆S
Molecular Mass
442.5297
Exact Mass
442.1886057
Charge
0
InChI
InChI=1S/C19H30N4O6S/c1-13-7-9-15(10-8-13)30(27,28)23-17(20)21-11-5-6-14(12-16(24)25)22-18(26)29-19(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3,(H,22,26)(H,24,25)(H3,20,21,23)/t14-/m0/s1
InChIKey
RYHLUZMBVLFVPG-AWEZNQCLSA-N
Canonic Smiles
OC(=O)C[C@@H](NC(=O)OC(C)(C)C)CCCNC(=N)NS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
C(=N)(NCCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
4.193823
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
0.6600562
LogD (pH = 7.4)
-0.716053
Log P
0.752065
Molar Refractivity
121.6554
Polarizability
43.865265
Polar Surface Area
157.68
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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