AG002XWC

292632-98-5 | L-Phenylalaninamide, N-[(2R,4R,5S)-5-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl]-L-leucyl-

AG002XWC

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CAS Number	292632-98-5
Catalog Number	AG002XWC(AGN-PC-0R4YCV)
Chemical Name	L-Phenylalaninamide, N-[(2R,4R,5S)-5-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl]-L-leucyl-
IUPAC Name	tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
InChI	InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34-/m1/s1
InChI Key	MURCDOXDAHPNRQ-ZJKZPDEISA-N
MDL Number	MFCD03093402
Molecular Formula	C39H52N4O6
Molecular Weight	672.8534
SMILES	O=C(N)[C@H](CC1=CC=CC=C1)NC([C@H](CC(C)C)NC([C@H](CC2=CC=CC=C2)C[C@@H](O)[C@@H](NC(OC(C)(C)C)=O)CC3=CC=CC=C3)=O)=O
Synonyms	1-benzyl-4-(1-(1-carbamoyl-2-phenylethylcarbamoyl-3-methylbutylcarbamoyl)-2-hydroxy-5-phenylpentyl)carbamic acid tert-butyl ester, GSI-X cpd, L 685,458, L 685458, L-685,458, L-685458, L-685458, l-685,458, 292632-98-5, CHEMBL302004, CHEBI:74921, InSolution™ gamma-Secretase Inhibitor X, L-68458, {1S-Benzyl-4R-[1-(1S-carbamoyl-2-phenethylcarbamoyl)-1S-3-methylbutylcarbamoyl]-2R-hydroxy-5-phenylpentyl}carbamic Acid tert-butyl Ester, tert-butyl ((2S,3R,5R)-6-(((S)-1-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl)carbamate, AC1NUIFT, L685458, SCHEMBL3197800, AOB5511, EX-A2420, tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate, BDBM50100434, ZINC26179223, AKOS024457203, ACN-053676, CS-5258, NCGC00165962-01, HY-19369, L-685,458, >96% (HPLC), solid, l-685-458, (5S)-(t-Butoxycarbonylamino)-6-phenyl-(4R)hydroxy-(2R)benzylhexanoyl)-L-leu-L-phe-amide, (5S)-[tert-butoxycarbonylamino-6-phenyl-(4R)-hydroxy-(2R)-benzylhexanoyl]-L-Leu-L-Phe-NH2, (1S,2R,4R)-{1-benzyl-4-[1-(1S)-carbamoyl-(2-phenylethylcarbamoyl)-(1S)-3-methylbutylcarbamoyl]-2-hydroxy-5-phenylpentyl}carbamic acid tert-butyl ester, (5S)-(tert-Butoxycarbonylamino)-6-phenyl-(4R)-hydroxy-(2R)-benzylhexanoyl)-L-leucy-L-phenylalaninamide, {(1S)-benzyl-(4R)-[1-((1S)-carbamoyl-2-phenyl-ethylcarbamoyl)-(1S)-3-methyl-butyl-carbamoyl]-(2R)-hydroxy-5-phenyl-pentyl} carbamic acid tert-butyl ester, {(1S,2R)-1-Benzyl-4-[(R)-1-((S)-(S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-3-methyl-butylcarbamoyl]-2-hydroxy-5-phenyl-pentyl}-carbamic acid tert-butyl ester, {1(S)-benzyl-4(R)-[1-(1(S)-carbamoyl-2-phenylethylcarbamoyl)-1(S)-3-methyl-butylcarbamoyl]-2(R)-hydroxy-5-phenylpentyl}carbamic acid tert-butyl ester, {1-Benzyl-4-[1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-3-methyl-butylcarbamoyl]-2-hydroxy-5-phenyl-pentyl}-carbamic acid tert-butyl ester, L-Phenylalaninamide, N-(5-(((1,1-dimethylethoxy)carbonyl)amino)-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl)-L-leucyl-, (2R-(2R*,4R*,5S*))-, L-Phenylalaninamide, N-[(2R,4R,5S)-5-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl]-L-leucyl-, N-{(2R,4R,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide, t-butyl (2s,3r,5r)-6-((s)-1-((s)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-ylcarbamate, tert-butyl (2S,3R,5R)-5-(((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-methyl-1-oxopentan-2-yl)carbamoyl)-3-hydroxy-1,6-diphenylhexan-2-ylcarbamate, tert-butyl N-[(1S,2R,4R)-5-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate, tert-butyl(2S,3R,5R)-6-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-ylcarbamate, GSI-X cpd, A4404, A15899, C410009, L 685458, L 685,458, 1-benzyl-4-(1-(1-carbamoyl-2-phenylethylcarbamoyl-3-methylbutylcarbamoyl)-2-hydroxy-5-phenylpentyl)carbamic acid tert-butyl ester,

Complexity	1030
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	672.389g/mol
Formal Charge	0
Heavy Atom Count	49
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	672.867g/mol
Monoisotopic Mass	672.389g/mol
Rotatable Bond Count	19
Topological Polar Surface Area	160A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.9

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