AG019FSP

Name: (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Brand: Angene Chemical
SKU: AG019FSP

127779-20-8 | (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

Chemical structure of (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide, CAS 127779-20-8

AG019FSP

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CAS Number	127779-20-8
Catalog Number	AG019FSP(AGN-PC-0PIN1Q)
Chemical Name	(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
IUPAC Name	(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
InChI	InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
InChI Key	QWAXKHKRTORLEM-UGJKXSETSA-N
MDL Number	MFCD00866925
Molecular Formula	C38H50N6O5
Molecular Weight	670.8408
SMILES	C(C)(C)(C)NC(=O)[C@H]1N(C[C@H]2CCCC[C@H]2C1)C[C@H]([C@H](CC1=CC=CC=C1)NC([C@H](CC(=O)N)NC(=O)C1=NC2=CC=CC=C2C=C1)=O)O
UNII	L3JE09KZ2F
Synonyms	Invirase, Monomethanesulfonate, Saquinavir, Ro 31 8959, Ro 31-8959, Ro 318959, Saquinavir, Saquinavir Mesylate, Saquinavir Monomethanesulfonate, Saquinivir, SAQUINAVIR, 127779-20-8, Invirase, Fortovase, saguinavir, Ro 318959, Ro-31-8959, Ro 31-8959, UNII-L3JE09KZ2F, CHEBI:63621, L3JE09KZ2F, Ro-318959000, (2s)-N-[(2s,3r)-4-[(2s,3s,4as,8as)-3-(Tert-Butylcarbamoyl)-3,4,4a,5,6,7,8,8a-Octahydro-1h-Isoquinolin-2-Yl]-3-Hydroxy-1-Phenyl-Butan-2-Yl]-2-(Quinolin-2-Ylcarbonylamino)butanediamide, ROC, HSDB 7161, Fortovase(TM), Fortovase (TN), (2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide, Butanediamide, N1-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, (2S)-, N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide, SMR000469157, Ro 31-8959/000, Invirase(TM)(monomesylate), QNC-ASN-HPH-DIQ-NTB, Ro 31 8959, Saquinavir (JAN/USP/INN), Saquinavir/, Sch 52852, 1hxb, 2fgu, 2fgv, Saquinavir [USAN:USP:INN:BAN], (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide, Butanediamide, N1-((1S,2R)-3-((3S,4aS,8aS)-3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)-, (2S)-, SQV, PLCG-SQV, NSC722663, NP-SQV, AC1L9ATC, Prestwick0_001114, Prestwick1_001114, Prestwick2_001114, Prestwick3_001114, CHEMBL114, SCHEMBL6881, BIDD:PXR0010, BSPBio_001248, MLS001195635, MLS001304735, BIDD:GT0323, SPBio_003114, BPBio1_001373, GTPL4813, SQV-poly(lactide-co-glycolide), DTXSID6044012, QWAXKHKRTORLEM-UGJKXSETSA-N, HMS2232L04, (3S-(2(1R(R),2S),3I,4athetav,8athetav))-N(sup 1)-(3-(3-(((1,1-Dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)butanediamide, (S)-N-((IS)-I-((1R)-2-((3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl)-1-hydroxyethyl)phenethyl)-2-quinaldamidosuccinamide, Butanediamide, N1-(3-(3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)-, (3S-(2(1R(R),2S),3alpha,4aalpha,8aalpha))-, ZINC3914596, ABP000344, BDBM50213021, Saquinavir-poly(lactide-co-glycolide), saquinavirmesylate(subjecttopatentfree), AKOS000280831, CS-1180, DB01232, MRF-0000273, Fortovase; SAQUINAVIR,RO 31-8959, NCGC00091469-02, AC-26377, AN-32602, BC210734, CC-34367, CIS-N-TERT-BUTYL-DECAHYDRO-2-[2(R)-HYDROXY-4-PHENYL-3(S)-[[N-2-QUINOLYLCARBONYL-L-ASPARAGINYL]AMINO]BUTYL]-(4AS)-ISOQUINOLINE-3(S)-CARBOXAMIDE, HY-17007, SC-14020, LS-187081, AB00514056, D00429, W-5153, 24223-EP2269989A1, 24223-EP2272516A2, 24223-EP2272825A2, 24223-EP2298761A1, 24223-EP2298783A1, 24223-EP2305640A2, 24223-EP2305680A2, 24223-EP2314590A1, 779S208, C-23431, BRD-K09963420-066-03-4, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid, (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide, (S)-N1-((2S,3R)-4-((3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl)-3-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carboxamido)succinamide, N-tert.butyl-decahydro -2- [2(R)-hydroxy-4-phenyl-3(S)-[[N-(2-quinolylcarbonyl) -L-asparaginyl]amino]butyl]-(4aS,8aS)-isoquinoline-3(S)-carboxamide, N-tert.butyl-decahydro-2-[2(R)-hydroxy-4-phenyl-3(S)-[[N-(2-quinolylcarbonyl)-L-asparaginyl]amino]butyl]-(4aS,8aS)-isoquinoline-3(S)-carboxamide, N-tert.butyl-decahydro-2[2(R)-hydroxy-4-phenyl-3-(S)-[[N-(2-quinolylcarbonyl)-L-asparaginyl]amino]butyl]-(4aS,8aS)-isoquinoline-3(S)-carboxamide, N~1~-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide, N1-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-Dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-butanediamide, Saquinavir mesylate, sequinavir, Saquinivir, Flunixine, Saquinavir mesilate, FLUNIXIN, Invirase (TN), Saquinavir [USAN], saquinavir methanesulfonate, D0WI3T, Saquinavir Monomethanesulfonate, Monomethanesulfonate, Saquinavir, C38H50N6O5, CID441243, C38-H50-N6-O5, ACN-029243, A3790, A3791, D019258, 149845-06-7, 38677-85-9,

Complexity	1140
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	670.384g/mol
Formal Charge	0
Heavy Atom Count	49
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	670.855g/mol
Monoisotopic Mass	670.384g/mol
Rotatable Bond Count	13
Topological Polar Surface Area	167A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Related Research Chemicals

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

Date:

Angene International Limited