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AG001RK1

159989-65-8 | 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-, methanesulfonate (1:1)

AG001RK1

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CAS Number	159989-65-8
Catalog Number	AG001RK1(AGN-PC-0Q7RJP)
Chemical Name	3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-, methanesulfonate (1:1)
IUPAC Name	(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid
InChI	InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1
InChI Key	NQHXCOAXSHGTIA-SKXNDZRYSA-N
MDL Number	MFCD00931436
Molecular Formula	C33H49N3O7S2
Molecular Weight	663.8881
NSC Number	722664
SMILES	O=C(N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN2C[C@](CCCC3)([H])[C@]3([H])C[C@H]2C(NC(C)(C)C)=O)C4=C(C)C(O)=CC=C4.CS(=O)(O)=O
UNII	98D603VP8V
Synonyms	AG 1343, AG-1343, AG1343, Mesylate, Nelfinavir, Monomethane Sulfonate, Nelfinavir, Nelfinavir, Nelfinavir Mesylate, Nelfinavir Monomethane Sulfonate, Sulfonate, Nelfinavir Monomethane, Viracept, Nelfinavir mesylate, 159989-65-8, Viracept, Nelfinavir mesilate, Nelfinavir mesylate hydrate, Nelfin, Nelfinavir Mesylate [USAN], UNII-98D603VP8V, HSDB 7159, C32H45N3O4S.CH4O3S, Nelfinavir Methanesulfonate, AG-1343, Nelfinavir (Mesylate), CHEBI:7497, AG1343, Nelfinavir methanesulfonate hydrate, 98D603VP8V, AG 1343, MFCD00931436, Viracept (TN), NFV, DSSTox_CID_10777, DSSTox_RID_79093, DSSTox_GSID_33736, CHEMBL1205, (3S,4aS,8aS)-N-tert-Butyl-2-((2R,3R)-3-(3,2-cresotamido)-2-hydroxy-4-(phenylthio)butyl)decahydro-3-isoquinolinecarboxamide monomethanesulfonate (salt), 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S,4aS,8aS)-, monomethanesulfonate (salt), 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S-(2(2,S,3S),3-alpha,4a-beta,8a-beta))-, monomethanesulfonate (salt), 3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamide methanesulfonate, SMR000469186, CAS-159989-65-8, NSC722664, NCGC00090782-03, Nelfinivir, nelfinavir-mesylate, AG 1343 Mesylate, Nelfinavir mesilate (JAN), AZT/3TC/NLFR combination, SCHEMBL40942, (3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamide, MLS001055355, MLS001401378, MLS006010141, AC1L20J3, ARV-SR0121, DTXSID2033736, CTK8E9065, Nelfinavir mesylate (USAN/INN), SYN3022, C33H49N3O7S2, NQHXCOAXSHGTIA-SKXNDZRYSA-N, HMS2051N05, HMS2090L17, HMS2233M20, HMS3261P12, HMS3715B04, Tox21_111021, Tox21_200921, Tox21_500635, s4282, AKOS015963185, Tox21_111021_1, AG-1346, CCG-100925, KS-1089, NC00175, NSC-722664, NCGC00090782-01, NCGC00090782-06, NCGC00258475-01, NCGC00261320-01, AC-20033, AN-31041, CPD000469186, LS-85416, SAM001246655, SC-79735, LY-312857, RT-014683, N0986, Nelfinavir mesylate hydrate, >=98% (HPLC), SW197555-2, C08091, D00899, W-5226, 989N658, J-009662, (3S, 4aS, 8aS)-2-[(2R, 3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroiso-quinoline-3-carboxylic acid t-butylamide methanesulfonate, (3S, 4aS, 8aS)-2-[(2R, 3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide methanesulfonate, (3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide methanesulfonate, (3S,4aS,8aS)-3-(tert-butylcarbamoyl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinolinium methanesulfonate, (3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2- hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamide methanesulfonate, (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide; methanesulfonic acid, (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide methanesulfonate, (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]decahydroisoquinoline-3-carboxamide methanesulfonate (salt), (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide; methanesulfonic acid, 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-, methanesulfonate (1:1), 3-Isoquinolinecarboxamide,1-dimethylethyl)decahydro-2- [(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, methanesulfonate (3S,4aS,8aS)-, nelfinavir, CID64142, DRG-0263, AG 1341, C32-H45-N3-O4-S.C-H4-O3-S, 159989-64-7, (3S,4AS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamidemethanesulf, (3S,4aS,8aS)-N-(tert-butyl)-2-((2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzamido)-4-(phenylthio)butyl)decahydroisoquinoline-3-carboxamide methanesulfonate,

Complexity	922
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	663.301g/mol
Formal Charge	0
Heavy Atom Count	45
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	663.889g/mol
Monoisotopic Mass	663.301g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	190A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H317-H319
Packing Group	Ⅲ
Precautionary statements	P280-P305+P351+P338
Signal Words	warning
UN Code	UN 3077

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CERTIFICATE OF ANALYSIS

Chemical Name:	Batch Number:
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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

Date:

Reviewed by:Jessie

Date:

Angene International Limited