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)- (127779-20-8)

Identification
Name:	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)-
Synonyms:	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*],3a,4ab,8ab]]-;(S)-N-[(aS)-a-[(1R)-2-[(3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl]-1-hydroxyethyl]phenethyl]-2-quinaldamidosuccinamide;Fortovase;Ro 31-8959/000;Sch 52852;
CAS:	127779-20-8
Molecular Formula:	C₃₈H₅₀N₆O₅
Molecular Weight:	670.85
InChI:	InChI=1/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
Molecular Structure:
Properties
Melting Point:	91.5 deg C
Density:	1.211 g/cm³
Refractive index:	1.598
Solubility:	Sol in methanol, acetone, and many org solvents; slightly sol in cold hydrocarbons Readily soluble in 2-propanol, dichloromethane, toluene; hardly soluble in n-hexane In water, 1860 mg/l @ 30 deg C [Bowman BT, Sans WW; J Environ Sci Health B18: 221-7 (1983)] PubMed Abstract
Specification:	Saquinavir (CAS No.127779-20-8), it also can be called (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 .
Color:	Minute crystals White, crystalline powder White to tan, crystalline solid
Safety Data

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)- (127779-20-8)

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