chempirical

Saquinavir mesylate

C39H54N6O8SCAS 149845-06-7766.96 g/mol

Open in Covalent MOL file
HNONHONHONH2ONHONSOOOH
AlcoholAmideSulfonic acidTertiary amine

Properties

Molecular formula
C39H54N6O8S
Molar mass
766.96 g/mol
Exact mass
766.3724 Da
Melting point
241 °C (decomposes)
logP
5.33Crippen estimate
Polar surface area
229.1 Ų
H-bond donors / acceptors
7 / 9
Rotatable bonds
12
Stereocentres
S, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
149845-06-7
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.CS(=O)(=O)O
InChIKey
IRHXGOXEBNJUSN-YOXDLBRISA-N
InChI
InChI=1S/C38H50N6O5.CH4O3S/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;1-5(2,3)4/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);1H3,(H,2,3,4)/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

5 names
  • 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)-, methanesulfonate (1:1)
  • 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]]-, monomethanesulfonate (salt)
  • 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)-, monomethanesulfonate (salt)
  • Ro 31-8959/003
  • Invirase

Work with Saquinavir mesylate

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

Saquinavir127779-20-890 % similar Nelfinavir mesylate159989-65-848 % similar Nelfinavir159989-64-740 % similar Indinavir sulfate157810-81-632 % similar Atazanavir sulfate229975-97-730 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook