Molecule

ID:133642

General Information
Structure
MolImage
Molecular Formula
C₄₃H₆₁N₉O₉S
Molecular Mass
880.06434
Exact Mass
879.43129558
Charge
0
InChI
InChI=1S/C43H61N9O9S/c1-26(2)22-32(41(59)48-29(38(45)56)20-21-62-5)47-37(55)25-51(3)43(61)34(24-28-14-10-7-11-15-28)52(4)42(60)33(23-27-12-8-6-9-13-27)50-40(58)31(16-18-35(44)53)49-39(57)30-17-19-36(54)46-30/h6-15,26,29-34H,16-25H2,1-5H3,(H2,44,53)(H2,45,56)(H,46,54)(H,47,55)(H,48,59)(H,49,57)(H,50,58)
InChIKey
IEEBRBMEXFNVKU-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)N)NC(=O)C(NC(=O)CN(C(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CCC(=O)N)Cc1ccccc1)C)Cc1ccccc1)C)CC(C)C
Isomeric Smiles
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CN(C)C(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C1CCC(=O)N1
Calculated Properties
JChem
Acid pKa
11.000895
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-0.9790418
LogD (pH = 7.4)
-0.9791369
Log P
-0.97904044
Molar Refractivity
231.6068
Polarizability
90.34579
Polar Surface Area
272.3
Rotatable Bonds
25
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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