Molecule

ID:103366

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₉N₅O₇S₂
Molecular Mass
645.78996
Exact Mass
645.22909061
Charge
0
InChI
InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)
InChIKey
MCMMCRYPQBNCPH-UHFFFAOYSA-N
Canonic Smiles
O=C1CNC(=O)C(NC(=O)C(Cc2ccc(cc2)O)N)C(C)(C)SSC(C(NC(=O)C(N1)Cc1ccccc1)C(=O)O)(C)C
Isomeric Smiles
CC1(C)SSC(C)(C)C(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC1C(=O)O
Calculated Properties
JChem
Acid pKa
3.3853018
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-1.0157453
LogD (pH = 7.4)
-1.1687614
Log P
-1.0190731
Molar Refractivity
168.0711
Polarizability
66.06673
Polar Surface Area
199.95
Rotatable Bonds
7
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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