CAS 1026295-98-6 | 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

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1026295-98-6 | 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 No: AG0007YY MDL No:MFCD22376567

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:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

611.257g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

611.619g/mol

Monoisotopic Mass:

611.257g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

172A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

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