AG002DJ1

201608-14-2 | L-α-Asparagine, N-acetyl-L-α-aspartyl-L-α-glutamyl-L-valyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-

AG002DJ1

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CAS Number	201608-14-2
Catalog Number	AG002DJ1(AGN-PC-0QSBED)
Chemical Name	L-α-Asparagine, N-acetyl-L-α-aspartyl-L-α-glutamyl-L-valyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-
IUPAC Name	(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
InChI	InChI=1S/C30H34F3N5O13/c1-12(2)25(38-26(47)17(6-7-21(40)41)36-28(49)18(10-22(42)43)34-13(3)39)29(50)37-19(11-23(44)45)27(48)35-14-4-5-15-16(30(31,32)33)9-24(46)51-20(15)8-14/h4-5,8-9,12,17-19,25H,6-7,10-11H2,1-3H3,(H,34,39)(H,35,48)(H,36,49)(H,37,50)(H,38,47)(H,40,41)(H,42,43)(H,44,45)/t17-,18-,19-,25-/m0/s1
InChI Key	GZDRODOYEFEHGG-NUDCOPPTSA-N
MDL Number	MFCD01310970
Molecular Formula	C30H34F3N5O13
Molecular Weight	729.6119
SMILES	CC(N[C@@H](CC(O)=O)C(N[C@H](C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(NC1=CC(OC(C=C2C(F)(F)F)=O)=C2C=C1)=O)=O)=O)CCC(O)=O)=O)=O
Synonyms	Ac-DEVD-AFC, 201608-14-2, N-Acetyl-Asp-Glu-Val-Asp-7-amido-4-trifluoromethylcoumarin, Caspase-3 Substrate Vii, Fluorogenic, Ac-Asp-Glu-Val-Asp-AFC, Ac-Asp-Glu-Val-Asp-7-amino-4-trifluoromethylcoumarin, SCHEMBL1180114, DTXSID80942217, HY-P1005, MFCD01310970, ZINC150340557, CS-7683, J-013074, Ac-Asp-Glu-Val-Asp-AFC (AFC = 7-Amino-4-trifluoromethylcoumarin), N-Acetyl-Asp-Glu-Val-Asp-7-amido-4-trifluoromethylcoumarin, >=90% (HPLC), powder, 7-(2-Carboxyethyl)-4-(carboxymethyl)-2,5,8,11-tetrahydroxy-13-(hydroxy{[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]imino}methyl)-10-(propan-2-yl)-3,6,9,12-tetraazapentadeca-2,5,8,11-tetraen-15-oic, L-a-Asparagine,N-acetyl-L-a-aspartyl-L-a-glutamyl-L-valyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-, L-alpha-Asparagine, N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-L-valyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]- (9CI), AC1LD8TI, CID644234, (4S)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2S)-4-hydroxy-1,4-dioxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid, (4S)-4-{[(1S)-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2S)-3-carboxy-2-acetamidopropanamido]butanoic acid, L-alpha-asparagine, N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-L-valyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-,

Complexity	1430
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	729.210521g/mol
Formal Charge	0
Heavy Atom Count	51
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	8
Isotope Atom Count	0
Molecular Weight	729.6g/mol
Monoisotopic Mass	729.210521g/mol
Rotatable Bond Count	17
Topological Polar Surface Area	284Ų
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number