Saquinavir

C38H50N6O5CAS 127779-20-8670.86 g/mol

Open in Covalent MOL file
NHONOHHNOH2NONHON
AlcoholAmideTertiary amine

Properties

Molecular formula
C38H50N6O5
Molar mass
670.86 g/mol
Exact mass
670.3843 Da
Melting point
349.84 °C
Water solubility
2.2 g/L
logP
5.82Crippen estimate
Polar surface area
174.7 Ų
H-bond donors / acceptors
6 / 7
Rotatable bonds
12
Stereocentres
S, S, S, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
127779-20-8
SMILES
CC(C)(C)N=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)[C@H](CC(=N)O)NC(=O)c1ccc2ccccc2n1
InChIKey
QWAXKHKRTORLEM-UGJKXSETSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 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*],3α,4aβ,8aβ]]-
  • 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)-
  • (2S)-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
  • Ro 31-8959
  • (S)-N-[(αS)-α-[(1R)-2-[(3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl]-1-hydroxyethyl]phenethyl]-2-quinaldamidosuccinamide
  • Sch 52852
  • Ro 31-8959/000
  • Fortovase
  • Sequinavir

Work with Saquinavir

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Saquinavir mesylate149845-06-7Salt

Similar compounds

Nelfinavir159989-64-743 % similar Nelfinavir mesylate159989-65-841 % similar Indinavir sulfate157810-81-631 % similar Indinavir150378-17-931 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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