Molecule

ID:38405

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₆N₄O₇S
Molecular Mass
608.70514
Exact Mass
608.23047051
Charge
0
InChI
InChI=1S/C31H36N4O7S/c1-18-16-27(41-4)19(2)20(3)28(18)43(39,40)35-30(32)33-15-9-14-26(29(36)37)34-31(38)42-17-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,16,25-26H,9,14-15,17H2,1-4H3,(H,34,38)(H,36,37)(H3,32,33,35)/t26-/m1/s1
InChIKey
LKGHIEITYHYVED-AREMUKBSSA-N
Canonic Smiles
COc1cc(C)c(c(c1C)C)S(=O)(=O)NC(=N)NCCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N(C(=N)NCCC[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)S(=O)(=O)c1c(c(c(cc1C)OC)C)C
Calculated Properties
JChem
Acid pKa
3.3835523
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
3.233336
LogD (pH = 7.4)
1.8649962
Log P
3.4642725
Molar Refractivity
172.7835
Polarizability
64.08622
Polar Surface Area
166.91
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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