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78010-16-9 | 3-{[2-({2-[N-(3-PENTADECANOYLOXYPROPYL)CARBAMOYL]PHENYL}DISULFANYL)PHENYL]CARBONYLAMINO}PROPYL HEXADECANOATE
CAS No: 78010-16-9 Catalog No: AG0055IU MDL No:
Product Description
Catalog Number:
AG0055IU
Chemical Name:
3-{[2-({2-[N-(3-PENTADECANOYLOXYPROPYL)CARBAMOYL]PHENYL}DISULFANYL)PHENYL]CARBONYLAMINO}PROPYL HEXADECANOATE
CAS Number:
78010-16-9
Molecular Formula:
C51H82N2O6S2
Molecular Weight:
883.3366
IUPAC Name:
3-[[2-[[2-(3-pentadecanoyloxypropylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]propyl hexadecanoate
InChI:
InChI=1S/C51H82N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-49(55)59-43-33-41-53-51(57)45-35-29-31-37-47(45)61-60-46-36-30-28-34-44(46)50(56)52-40-32-42-58-48(54)38-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-31,34-37H,3-27,32-33,38-43H2,1-2H3,(H,52,56)(H,53,57)
InChI Key:
PLAPZBREYXTKCF-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)OCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCOC(=O)CCCCCCCCCCCCCC
Properties
Complexity:
1100
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
882.561g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
883.345g/mol
Monoisotopic Mass:
882.561g/mol
Rotatable Bond Count:
42
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
17.2
Literature
| Title | Journal |
|---|---|
| Synthesis and antibacterial activity of 2,2'-dithiobis(benzamide) derivatives against Mycobacterium species. | Journal of medicinal chemistry 19851201 |
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