chempirical

Nelfinavir mesylate

C33H49N3O7S2CAS 159989-65-8663.89 g/mol

Open in Covalent MOL file
SOOOHHOOHNSOHNONH
AlcoholPhenolSulfideSulfonic acidTertiary amine

Properties

Molecular formula
C33H49N3O7S2
Molar mass
663.89 g/mol
Exact mass
663.3012 Da
logP
5.67Crippen estimate
Polar surface area
163.3 Ų
H-bond donors / acceptors
5 / 8
Rotatable bonds
9
Stereocentres
R, R, S, S, Sin SMILES atom order

Identifiers

CAS number
159989-65-8
SMILES
CS(=O)(=O)O.Cc1c(O)cccc1C(O)=N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=NC(C)(C)C
InChIKey
NQHXCOAXSHGTIA-SKXNDZRYSA-N
InChI
InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1

Weigh it out

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

Names and synonyms

8 names
  • 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-, methanesulfonate (1:1)
  • 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, [3S-[2(2S*,3S*),3α,4aβ,8aβ]]-, monomethanesulfonate (salt)
  • 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-, monomethanesulfonate (salt)
  • AG 1343
  • Viracept
  • Nelfinavir mesilate
  • Nelfin
  • Nelfinivir

Work with Nelfinavir 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

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.

Methanesulfonic acid75-75-2Free acid Nelfinavir159989-64-7Free base Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Benztropine mesylate132-17-2Salt Bromocriptine mesylate22260-51-1Salt Deferoxamine mesylate138-14-7Salt Tricaine methanesulfonate886-86-2Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Pergolide mesylate66104-23-2Salt

Similar compounds

Saquinavir mesylate149845-06-748 % similar Saquinavir127779-20-841 % similar

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

Elsewhere

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