Molecule
ID:103782
General Information
Molecular Formula
C₃₃H₄₇N₇O₈S
Molecular Mass
701.83338
Exact Mass
701.3206825
Charge
0
InChI
InChI=1S/C33H47N7O8S/c1-49-16-14-25(31(45)40-26(33(47)48)9-5-6-15-34)39-32(46)27(18-21-7-3-2-4-8-21)38-29(43)20-36-28(42)19-37-30(44)24(35)17-22-10-12-23(41)13-11-22/h2-4,7-8,10-13,24-27,41H,5-6,9,14-20,34-35H2,1H3,(H,36,42)(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,47,48)
InChIKey
CFOVZGFKVVQYMH-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CCSC
Isomeric Smiles
CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6237705
H Acceptors
10
H Donor
9
LogD (pH = 5.5)
-5.3094664
LogD (pH = 7.4)
-3.6344602
Log P
-3.297215
Molar Refractivity
183.6163
Polarizability
71.96231
Polar Surface Area
255.07
Rotatable Bonds
22
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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