AG002KOZ

210344-98-2 | L-Threoninamide, N-[(phenylmethoxy)carbonyl]-L-isoleucyl-L-α-glutamyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]-, methyl ester

AG002KOZ

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CAS Number	210344-98-2
Catalog Number	AG002KOZ(AGN-PC-0QX7DA)
Chemical Name	L-Threoninamide, N-[(phenylmethoxy)carbonyl]-L-isoleucyl-L-α-glutamyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]-, methyl ester
IUPAC Name	methyl (4S)-5-[[(2S,3R)-1-[[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
InChI	InChI=1S/C30H43FN4O11/c1-6-17(2)25(35-30(43)46-16-19-10-8-7-9-11-19)28(41)32-20(12-13-23(38)44-4)27(40)34-26(18(3)36)29(42)33-21(22(37)15-31)14-24(39)45-5/h7-11,17-18,20-21,25-26,36H,6,12-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,40)(H,35,43)/t17-,18+,20-,21-,25-,26-/m0/s1
InChI Key	PHLCQASLWHYEMX-DEKIMQJDSA-N
MDL Number	MFCD03490491
Molecular Formula	C30H43FN4O11
Molecular Weight	654.6810
SMILES	COC(C[C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(OCC1=CC=CC=C1)=O)[C@H](CC)C)=O)CCC(OC)=O)=O)[C@@H](C)O)=O)C(CF)=O)=O
Synonyms	benzyloxycarbonyl-isoleucyl-glutamyl-threonyl-aspartic acid fluoromethyl ketone, Z-IETD-fmk, Z-IETD-fmk, Z-IE(OMe)TD(OMe)-FMK, 210344-98-2, caspase-8 inhibitor, Z-Ile-Glu(OMe)-Thr-Asp(OMe)-FMK, Z-Ile-Glu(OMe)-Thr-Asp(OMe)-Fluoromethylketone, ZINC150664004, CS-6937, Z-Ile-Glu(OMe)-Thr-Asp(OMe)-CH2F, HY-101297, z-Ile-Glu(OMe)-Thr-Asp(OMe) fluoromethylketone, N-benzyloxycarbonyl-Ile-Glu(OMe)-Thr-Asp(OMe)-fluoromethylketone, C403753, benzyloxycarbonyl-isoleucyl-glutamyl-threonyl-aspartic acid fluoromethyl ketone,

Complexity	1050
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	654.291g/mol
Formal Charge	0
Heavy Atom Count	46
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	654.689g/mol
Monoisotopic Mass	654.291g/mol
Rotatable Bond Count	22
Topological Polar Surface Area	216A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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