AG001RK2

159989-64-7 | 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-

AG001RK2

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CAS Number	159989-64-7
Catalog Number	AG001RK2(AGN-PC-0Q7RJ8)
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)-
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
InChI	InChI=1S/C32H45N3O4S/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/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)/t22-,23+,26-,27-,29+/m0/s1
InChI Key	QAGYKUNXZHXKMR-HKWSIXNMSA-N
MDL Number	MFCD01938163
Molecular Formula	C32H45N3O4S
Molecular Weight	567.7824
NSC Number	747167
SMILES	O=C([C@H]1N(C[C@@H](O)[C@@H](NC(C2=CC=CC(O)=C2C)=O)CSC3=CC=CC=C3)C[C@@]4([H])CCCC[C@@]4([H])C1)NC(C)(C)C
UNII	HO3OGH5D7I
Synonyms	AG 1343, AG-1343, AG1343, Mesylate, Nelfinavir, Monomethane Sulfonate, Nelfinavir, Nelfinavir, Nelfinavir Mesylate, Nelfinavir Monomethane Sulfonate, Sulfonate, Nelfinavir Monomethane, Viracept, nelfinavir, 159989-64-7, Viracept, Nelfinavir [INN:BAN], UNII-HO3OGH5D7I, AG1343, AG-1343, C32H45N3O4S, NELFINAVIR MESYLATE AG1343, Viracept (TN), HO3OGH5D7I, CHEBI:7496, AG 1343, (3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide, 1UN, 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, NLF, NFV, N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide (3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-, CHEMBL1205, (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, 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S,4aS,8aS)-, 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S-(2-(2S*,3S*),3-alpha,4a-beta,8a-beta))-, Nelfinavir (INN), SMR000596515, AG 1341, Nelfinavir Monomethane Sulfonate, NSC722664, Nelfinavir [BAN:INN], NCGC00090782-03, Met-SDF-1.beta. & Nelfinavir, 1ohr, (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, 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-, CHEMBL584, BIDD:PXR0143, SCHEMBL38218, MLS001195634, MLS001304729, BIDD:GT0395, AC1L20J6, DTXSID5035080, QAGYKUNXZHXKMR-HKWSIXNMSA-N, HMS2232I04, Met-Stromal Cell-derived Factor-1.beta. (Human) & Nelfinavir, ZINC3833846, AG1341, BDBM50061306, NSC747167, AKOS000280862, AG-1341, AM84529, CS-0677, DB00220, NSC-747167, MRF-0000208, NCGC00090782-04, NCGC00090782-05, AC-20032, AN-31040, BC216005, HY-15287, LS-85417, 89N647, C07257, D08259, AB00698259-15, A810096, Nelfinavir|159989-64-7|AG 1341|AG-1341|AG1341, (3S, 4aS, 8aS)-2-[(2R, 3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide, (3S, 4aS, 8aS)-2-[(2R, 3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide, (3S,4abeta,8abeta)-N-tert-Butyl-2-[(2R,3R)-2-hydroxy-3-(2-methyl-3-hydroxybenzoylamino)-4-(phenylthio)butyl]decahydroisoquinoline-3alpha-carboxamide, (3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylsulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide; compound with methanesulfonic acid, (3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide, (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide, (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide, (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(3-hydroxy-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide, (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide, (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]-2-oxidanyl-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide, 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2- [(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-, 3-Isoquinolinecarboxamide,1-dimethyl ethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-, 3-Isoquinolinecarboxamide,1-dimethylethyl)decahydro-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, [3S-[2(2S*,3S*),3.alpha.,4a.beta.,8a.beta.]]-, Nelfinavir mesylate, Nelfinavir mesilate, Mesylate, Nelfinavir, SARS therapy, aRigen, Nelfinavir mesylate salt, D08ZFL, D0L3MP, VRX496, AG1343 (*Mesylate salt*), Nelfinavir (SARS infection), Viracept (TM)(*Mesylate salt*), ARV-SR0121, Monomethane Sulfonate, Nelfinavir, Sulfonate, Nelfinavir Monomethane, AG1346, CID64143, Viracept (SARS infection), aRigen, C32-H45-N3-O4-S, Nelfinavir (SARS infection), aRigen, CS-O-01962, A3653, B1122, 159989-65-8, D019888,

Complexity	830
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	567.313g/mol
Formal Charge	0
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	567.789g/mol
Monoisotopic Mass	567.313g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	127A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number