(3S)-N-tert-Butyl-2-[(2R,3S)-3-[N-(2-quinolinylcarbonyl)-3-carbamoylalanylamino]-2-hydroxy-4-phenylbutyl]-1,2,3,4,4aβ,5,6,7,8,8aβ-decahydroisoquinoline-3α-carboxamide

Name	saquinavir
Synonyms	FLUNIXIN FLUNIXINE saquinavir 2-[[2-METHYL-3-(TRIFLUOROMETHYL)PHENYL]AMINO]PYRIDINE-3-CARBOXYLIC ACID N~1~-{(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide 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 (4aS,8aβ)-N-tert-Butyldecahydro-2-[(2R,3S)-2-hydroxy-4-phenyl-3-[[(2S)-3-carbamoyl-2-(2-quinolinylcarbonylamino)propanoyl]amino]butyl]isoquinoline-3α-carboxamide (3S)-N-tert-Butyl-2-[(2R,3S)-3-[N-(2-quinolinylcarbonyl)-3-carbamoylalanylamino]-2-hydroxy-4-phenylbutyl]-1,2,3,4,4aβ,5,6,7,8,8aβ-decahydroisoquinoline-3α-carboxamide (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-PHENYL-BUTAN-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)-
CAS	127779-20-8
EINECS	1806241-263-5
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 Formula	C38H50N6O5
Molar Mass	670.84
Density	1.211±0.06 g/cm3(Predicted)
Boling Point	1015.0±65.0 °C(Predicted)
Specific Rotation(α)	D20 -55.9° (c = 0.5 in methanol)
Flash Point	567.7°C
Water Solubility	35.8mg/L(25 ºC)
Vapor Presure	0mmHg at 25°C
pKa	11.05±0.46(Predicted)
Storage Condition	Sealed in dry,Store in freezer, under -20°C
Refractive Index	1.598
Physical and Chemical Properties	White crystalline solid. [Α] D23-55.9 °(C = 0.5, methanol). The solubility in water at 21 °c was 0.22g.

Reference

1. [IF=4.411] Xin Meng et al."Drug Repurposing for Influenza Virus Polymerase Acidic (PA) Endonuclease Inhibitor."Molecules. 2021 Jan;26(23):7326

Last Update：2024-01-02 23:10:35

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(3S)-N-tert-Butyl-2-[(2R,3S)-3-[N-(2-quinolinylcarbonyl)-3-carbamoylalanylamino]-2-hydroxy-4-phenylbutyl]-1,2,3,4,4aβ,5,6,7,8,8aβ-decahydroisoquinoline-3α-carboxamide Request for Quotation