AG001RG0

159857-80-4 | L-Ornithinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-

AG001RG0

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CAS Number	159857-80-4
Catalog Number	AG001RG0(AGN-PC-0Q7S6E)
Chemical Name	L-Ornithinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-
IUPAC Name	N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
InChI	InChI=1S/C28H40N6O7/c1-18(2)25(33-22(36)8-4-3-5-16-34-23(37)13-14-24(34)38)27(40)32-21(7-6-15-30-28(29)41)26(39)31-20-11-9-19(17-35)10-12-20/h9-14,18,21,25,35H,3-8,15-17H2,1-2H3,(H,31,39)(H,32,40)(H,33,36)(H3,29,30,41)/t21-,25-/m0/s1
InChI Key	AMKBTTRWLGVRER-OFVILXPXSA-N
MDL Number	MFCD26142966
Molecular Formula	C28H40N6O7
Molecular Weight	572.6532
SMILES	O=C1N(C(C=C1)=O)CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO
Synonyms	MC-Val-Cit-PAB, MC-Val-Cit-PAB-OH, 159857-80-4, SCHEMBL3244447, AMKBTTRWLGVRER-OFVILXPXSA-N, BCP25175, CS-M2769, ZINC144446893, BP-23201, HY-78738, FT-0701243, 6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-((S)-1-(((S)-1-((4-(hydroxymethyl)phenyl)amino)-1-oxo-5-ureidopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)hexanamide, L-Ornithinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-, L-OrnithinaMide,N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aMinocarbonyl)-N-[4-(hydroxyMethyl)phenyl]-,

Complexity	944
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	572.296g/mol
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	572.663g/mol
Monoisotopic Mass	572.296g/mol
Rotatable Bond Count	17
Topological Polar Surface Area	200A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0

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

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