1.0 2016-05-25 18:26:09 UTC 2026-08-22 12:09:49 UTC Saquinavir SmallMolecule Saquinavir is an organic compound with the chemical formula C38H50N6O5. Saquinavir belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 670.84 g/mol, Saquinavir is a heavy molecule. This compound acts as an inhibitor of two recorded protein targets: Pol polyprotein and Gag-Pol polyprotein (gag-pol). Regarding its presence in the environment and industry, Saquinavir is found in or released from eight recorded sources. These include healthcare, pharmaceuticals and veterinary products, specifically antivirals, as well as household cleaning and consumer products, including non electric simulated smoking devices. Additionally, it is associated with electrical and electronic equipment, such as antennas, magnets, radio transmission systems, relays, television systems, and one other source. The recorded exposure route for this substance is oral. C38H50N6O5 670.8408 670.38426874 (2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide (2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)succinamide 127779-20-8 CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1 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 QWAXKHKRTORLEM-LINFGICFSA-N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Asparagine and derivatives 1,2-aminoalcohols 2-heteroaryl carboxamides Alpha amino acid amides Amphetamines and derivatives Aralkylamines Azacyclic compounds Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives N-acyl amines N-acyl-alpha amino acids and derivatives Organic oxides Organopnictogen compounds Phenylbutylamines Piperidinecarboxamides Primary carboxylic acid amides Pyridinecarboxylic acids and derivatives Quinoline carboxamides Secondary alcohols Secondary carboxylic acid amides Trialkylamines 1,2-aminoalcohol 2-heteroaryl carboxamide 2-piperidinecarboxamide Alcohol Alpha-amino acid amide Amine Amphetamine or derivatives Aralkylamine Aromatic heteropolycyclic compound Asparagine or derivatives Azacycle Benzenoid Carbonyl group Carboxamide group Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylbutylamine Piperidine Piperidinecarboxamide Primary carboxylic acid amide Pyridine Pyridine carboxylic acid or derivatives Quinoline Quinoline-2-carboxamide Secondary alcohol Secondary carboxylic acid amide Tertiary aliphatic amine Tertiary amine Aromatic heteropolycyclic compounds Detected and Not Quantified Saquinavir Action Pathway SMP0125936 Saquinavir Drug Metabolism Action Pathway SMP0143650 logp 3.16 logp 4.04 ALOGPS logs -5.43 ALOGPS solubility 2.47e-03 g/l ALOGPS logp 3.16 ChemAxon pka_strongest_acidic 13.61 ChemAxon pka_strongest_basic 8.47 ChemAxon iupac (2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide ChemAxon average_mass 670.8408 ChemAxon mono_mass 670.38426874 ChemAxon smiles CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1 ChemAxon formula C38H50N6O5 ChemAxon 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 ChemAxon inchikey QWAXKHKRTORLEM-LINFGICFSA-N ChemAxon polar_surface_area 166.75 ChemAxon refractivity 186.67 ChemAxon polarizability 73.83 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f721facda30> DB01232 441243 390016 BE0004854 BE0002050