Molecule

ID:134015

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₄N₈O₁₀S₂
Molecular Mass
740.84796
Exact Mass
740.26218165
Charge
0
InChI
InChI=1S/C30H44N8O10S2/c1-3-14(2)24-29(46)34-18(8-9-22(32)40)26(43)36-20(11-23(33)41)27(44)37-21(30(47)48)13-50-49-12-17(31)25(42)35-19(28(45)38-24)10-15-4-6-16(39)7-5-15/h4-7,14,17-21,24,39H,3,8-13,31H2,1-2H3,(H2,32,40)(H2,33,41)(H,34,46)(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,47,48)
InChIKey
ITRWUGOBSKHPTA-UHFFFAOYSA-N
Canonic Smiles
CCC(C1NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(N)CSSCC(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)CC(=O)N)C(=O)O)C
Isomeric Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)Cc1ccc(cc1)O)N)C(=O)O)CC(=O)N)CCC(=O)N
Calculated Properties
JChem
Acid pKa
3.2019262
H Acceptors
11
H Donor
10
LogD (pH = 5.5)
-5.6652975
LogD (pH = 7.4)
-5.841515
Log P
-5.6672177
Molar Refractivity
181.5282
Polarizability
71.37248
Polar Surface Area
315.23
Rotatable Bonds
10
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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