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88848-52-6 | 3-{[2-({2-[N-(3-OCTANOYLOXYPROPYL)CARBAMOYL]PHENYL}DISULFANYL)PHENYL]CARBONYLAMINO}PROPYL OCTANOATE
CAS No: 88848-52-6 Catalog No: AG0049ZO MDL No:
Product Description
Catalog Number:
AG0049ZO
Chemical Name:
3-{[2-({2-[N-(3-OCTANOYLOXYPROPYL)CARBAMOYL]PHENYL}DISULFANYL)PHENYL]CARBONYLAMINO}PROPYL OCTANOATE
CAS Number:
88848-52-6
Molecular Formula:
C36H52N2O6S2
Molecular Weight:
672.9379
IUPAC Name:
3-[[2-[[2-(3-octanoyloxypropylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]propyl octanoate
InChI:
InChI=1S/C36H52N2O6S2/c1-3-5-7-9-11-23-33(39)43-27-17-25-37-35(41)29-19-13-15-21-31(29)45-46-32-22-16-14-20-30(32)36(42)38-26-18-28-44-34(40)24-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-28H2,1-2H3,(H,37,41)(H,38,42)
InChI Key:
FZSXSMIAYRUPFV-UHFFFAOYSA-N
SMILES:
CCCCCCCC(=O)OCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCOC(=O)CCCCCCC
Properties
Complexity:
792
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
672.327g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
672.94g/mol
Monoisotopic Mass:
672.327g/mol
Rotatable Bond Count:
27
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.1
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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