AG00ABNI

Name: (3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine
Brand: Angene Chemical
SKU: AG00ABNI

1564286-55-0 | (3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine

Chemical structure of (3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine, CAS 1564286-55-0

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CAS Number	1564286-55-0
Catalog Number	AG00ABNI(AGN-PC-0WCTJ9)
Chemical Name	(3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine
IUPAC Name	(3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
InChI	InChI=1S/C26H32BrN5O6/c1-26(2,3)16-4-14(5-17(27)8-16)21(10-23(36)37)32-22(35)13-28-24(38)15-6-18(9-19(33)7-15)31-25-29-11-20(34)12-30-25/h4-9,20-21,33-34H,10-13H2,1-3H3,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t21-/m0/s1
InChI Key	YDHAGPCZRFQPOI-NRFANRHFSA-N
MDL Number	MFCD28385850
Molecular Formula	C26H32BrN5O6
Molecular Weight	590.4662
SMILES	BrC=1C=C(C=C(C1)C(C)(C)C)[C@H](CC(=O)O)NC(CNC(C1=CC(=CC(=C1)NC=1NCC(CN1)O)O)=O)=O
Synonyms	cwhm-12, 1564286-55-0, (3S)-3-(3-bromo-5-(tert-butyl)phenyl)-3-(2-(3-hydroxy-5-((5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino)benzamido)acetamido)propanoic acid, CHEMBL3319237, SCHEMBL15475283, AOB2397, EX-A850, MFCD28385850, AKOS027423695, CS-3537, NCGC00390566-03, AS-16717, HY-18644, J-690209, (3S)-3-(3-bromo-5-tert-butylphenyl)-3-(2-(3-hydroxy-5-(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamido)acetamido)propanoic acid, CWHM12, HJC0152, 1-[1-(3-Methoxyphenyl)-7-propoxy-3-indolizinyl]ethanone, 1420290-99-8,

Complexity	881
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	589.154g/mol
Formal Charge	0
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	590.475g/mol
Monoisotopic Mass	589.154g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	172A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	1.6

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited