Home Other Building Blocks L-Lysinamide, N-acetyl-L-leucylglycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-N6-(2,2,2-trifluoroacetyl)-

L-Lysinamide, N-acetyl-L-leucylglycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-N6-(2,2,2-trifluoroacetyl)-

CAS No.:
1026295-98-6
Catalog Number:
AG0007YY
Molecular Formula:
C28H36F3N5O7
Molecular Weight:
611.6099
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Product Description
Catalog Number:
AG0007YY
Chemical Name:
L-Lysinamide, N-acetyl-L-leucylglycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-N6-(2,2,2-trifluoroacetyl)-
CAS Number:
1026295-98-6
Molecular Formula:
C28H36F3N5O7
Molecular Weight:
611.6099
MDL Number:
MFCD22376567
IUPAC Name:
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-N-(4-methyl-2-oxochromen-7-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
InChI:
InChI=1S/C28H36F3N5O7/c1-15(2)11-21(34-17(4)37)25(40)33-14-23(38)36-20(7-5-6-10-32-27(42)28(29,30)31)26(41)35-18-8-9-19-16(3)12-24(39)43-22(19)13-18/h8-9,12-13,15,20-21H,5-7,10-11,14H2,1-4H3,(H,32,42)(H,33,40)(H,34,37)(H,35,41)(H,36,38)/t20-,21-/m0/s1
InChI Key:
WNMCTLCPQSJJAP-SFTDATJTSA-N
SMILES:
CC(C[C@@H](C(=O)NCC(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCCNC(=O)C(F)(F)F)NC(=O)C)C
Properties
Complexity:
1080  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
611.257g/mol
Formal Charge:
0
Heavy Atom Count:
43  
Hydrogen Bond Acceptor Count:
10  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
611.619g/mol
Monoisotopic Mass:
611.257g/mol
Rotatable Bond Count:
14  
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
Title Journal
Substrates for efficient fluorometric screening employing the NAD-dependent sirtuin 5 lysine deacylase (KDAC) enzyme. Journal of medicinal chemistry 20120614
Chemical phylogenetics of histone deacetylases. Nature chemical biology 20100301
Properties