Molecule
ID:39537
General Information
Molecular Formula
C₃₂H₃₈N₄O₇S
Molecular Mass
622.73172
Exact Mass
622.24612058
Charge
0
InChI
InChI=1S/C32H38N4O7S/c1-19-17-28(42-5)20(2)21(3)29(19)44(40,41)35-31(33)34-16-10-15-27(30(37)38)36(4)32(39)43-18-26-24-13-8-6-11-22(24)23-12-7-9-14-25(23)26/h6-9,11-14,17,26-27H,10,15-16,18H2,1-5H3,(H,37,38)(H3,33,34,35)/t27-/m0/s1
InChIKey
LNVHMIGZISCVKC-MHZLTWQESA-N
Canonic Smiles
COc1cc(C)c(c(c1C)C)S(=O)(=O)NC(=N)NCCC[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O
Isomeric Smiles
c1(c(c(cc(c1C)OC)C)S(=O)(=O)NC(=N)NCCC[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.431722
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
3.4706962
LogD (pH = 7.4)
2.0961254
Log P
3.6937897
Molar Refractivity
177.6802
Polarizability
65.92404
Polar Surface Area
158.12
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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