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197306-80-2 | (T-4)-[N-[6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-2-[4-[5-[[5-(2-thienyl)-2H-pyrrol-2-ylidene-κN]methyl]-1H-pyrrol-2-yl-κN]phenoxy]acetamidato]difluoroboron
CAS No: 197306-80-2 Catalog No: AG01ENLU MDL No:
Product Description
Catalog Number:
AG01ENLU
Chemical Name:
(T-4)-[N-[6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-2-[4-[5-[[5-(2-thienyl)-2H-pyrrol-2-ylidene-κN]methyl]-1H-pyrrol-2-yl-κN]phenoxy]acetamidato]difluoroboron
CAS Number:
197306-80-2
Molecular Formula:
C31H29BF2N4O6S
Molecular Weight:
634.4580
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate
InChI:
InChI=1S/C31H29BF2N4O6S/c33-32(34)36-22(19-23-10-14-26(37(23)32)27-5-4-18-45-27)9-13-25(36)21-7-11-24(12-8-21)43-20-28(39)35-17-3-1-2-6-31(42)44-38-29(40)15-16-30(38)41/h4-5,7-14,18-19H,1-3,6,15-17,20H2,(H,35,39)
InChI Key:
NCYPKNAEMUYMBG-UHFFFAOYSA-N
SMILES:
O=C(COc1ccc(cc1)C1=[N+]2C(=Cc3n([B-]2(F)F)c(cc3)c2cccs2)C=C1)NCCCCCC(=O)ON1C(=O)CCC1=O
Properties
Complexity:
1270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
634.187g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
634.462g/mol
Monoisotopic Mass:
634.187g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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