chempirical

Saquinavir

C38H50N6O5CAS 127779-20-8670.86 g/mol

Open in Covalent MOL file
HNONHONHONH2ONHON
AlcoholAmideTertiary amine

Properties

Molecular formula
C38H50N6O5
Molar mass
670.86 g/mol
Exact mass
670.3843 Da
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

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

Similar compounds

Saquinavir mesylate149845-06-790 % similar 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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