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101772-52-5 | Ethanaminium, 2-[[5-[[[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]-N,N,N-trimethyl-2-oxo-, sulfate (1:1)
CAS No: 101772-52-5 Catalog No: AG0005GO MDL No:
Product Description
Catalog Number:
AG0005GO
Chemical Name:
Ethanaminium, 2-[[5-[[[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]-N,N,N-trimethyl-2-oxo-, sulfate (1:1)
CAS Number:
101772-52-5
Molecular Formula:
C20H32N8O7S
Molecular Weight:
528.5825
IUPAC Name:
[2-[[5-[[5-[(3-amino-3-azaniumylidenepropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]-trimethylazanium
InChI:
InChI=1S/C20H30N8O3/c1-26-11-14(9-15(26)19(30)23-7-6-17(21)22)25-20(31)16-8-13(10-27(16)2)24-18(29)12-28(3,4)5/h8-11H,6-7,12H2,1-5H3,(H5-,21,22,23,24,25,29,30,31)/p+2
InChI Key:
CXFMXQJWQGUWAT-UHFFFAOYSA-P
SMILES:
[O-]S(=O)(=O)O.NC(=N)CCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)C[N+](C)(C)C
Properties
Complexity:
687
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.26g/mol
Formal Charge:
2
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
432.529g/mol
Monoisotopic Mass:
432.26g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
Literature
| Title | Journal |
|---|---|
| Structure-activity relationship of novel oligopeptide antiviral and antitumor agents related to netropsin and distamycin. | Journal of medicinal chemistry 19860701 |
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