Molecule

ID:38403

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₄N₄O₆S
Molecular Mass
578.67916
Exact Mass
578.21990583
Charge
0
InChI
InChI=1S/C30H34N4O6S/c1-18-15-19(2)27(20(3)16-18)41(38,39)34-29(31)32-14-8-13-26(28(35)36)33-30(37)40-17-25-23-11-6-4-9-21(23)22-10-5-7-12-24(22)25/h4-7,9-12,15-16,25-26H,8,13-14,17H2,1-3H3,(H,33,37)(H,35,36)(H3,31,32,34)/t26-/m0/s1
InChIKey
JHMUQIZIPLJEHW-SANMLTNESA-N
Canonic Smiles
N=C(NS(=O)(=O)c1c(C)cc(cc1C)C)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)(CCCNC(=N)NS(=O)(=O)c1c(cc(cc1C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3807569
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
3.4339993
LogD (pH = 7.4)
2.105246
Log P
3.5731916
Molar Refractivity
166.3203
Polarizability
61.55625
Polar Surface Area
157.68
Rotatable Bonds
10
Lipinski's Rule of Five
false
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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