Nelfinavir

C32H45N3O4SCAS 159989-64-7567.79 g/mol

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OHONHSNOHNOH
AlcoholAmidePhenolSulfideTertiary amine

Properties

Molecular formula
C32H45N3O4S
Molar mass
567.79 g/mol
Exact mass
567.3131 Da
Melting point
185–186 °C
logP
4.75Crippen estimate
Polar surface area
101.9 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
9
Stereocentres
R, R, S, 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
159989-64-7
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChIKey
QAGYKUNXZHXKMR-HKWSIXNMSA-N
InChI
InChI=1S/C32H45N3O4S/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/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)/t22-,23+,26-,27-,29+/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.41 (dd, J = 7.7, 1.6 Hz, 1H), 7.28 (m, J = 7.7, 1.6 Hz, 2H), 7.26 (m, J = 7.7 Hz, 2H), 7.13 (t, J = 7.7 Hz, 1H), 7.12 (tt, J = 7.7, 1.6 Hz, 1H), 6.86 (dd, J = 7.7, 1.6 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br s, 1H), 5.30 (br s, 1H), 4.86 (qd, J = 7.0, 5.0 Hz, 1H), 4.47 (q, J = 7.0 Hz, 1H), 3.64 (t, J = 7.0 Hz, 1H), 3.20 (d, J = 7.0 Hz, 2H), 2.81 (d, J = 7.0 Hz, 2H), 2.79 (d, J = 7.0 Hz, 2H), 2.35 (s, 3H), 2.00 (br s, 1H), 1.77 (t, J = 7.0 Hz, 2H), 1.52 (m, J = 7.0 Hz, 1H), 1.52 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.14 (s, 9H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.1, 166.8, 156.1, 138.6, 135.5, 128.8, 127.0, 126.6, 124.8, 123.7, 119.7, 118.9, 75.7, 75.5, 60.3, 58.8, 57.4, 48.8, 47.2, 46.0, 34.7, 33.5, 32.9, 32.4, 26.9, 25.9, 25.9, 19.8.
[M + H]+
[M + H]+ Calcd for C32H46N3O4S 568.3204
[M + Na]+
[M + Na]+ Calcd for C32H45N3NaO4S 590.3023
[M − H]−
[M − H]− Calcd for C32H44N3O4S 566.3058
Elemental analysis
Anal. Calcd for C32H45N3O4S: C, 67.69; H, 7.99; N, 7.40; S, 5.65.

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Names and synonyms

4 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)-
  • 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]]-
  • (3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamide
  • AG 1341

Work with Nelfinavir

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.

Nelfinavir mesylate159989-65-8Salt

Similar compounds

Saquinavir127779-20-847 % similar Saquinavir mesylate149845-06-743 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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