Nelfinavir

C₃₂H₄₅N₃O₄SCAS 159989-64-7567.79 g/mol

Open in Covalent MOL file

Alcohol Phenol Sulfide Tertiary amine

Properties

Molecular formula: C₃₂H₄₅N₃O₄S
Molar mass: 567.79 g/mol
Exact mass: 567.3131 Da
Melting point: 185–186 °C
logP: 6.16Crippen estimate
Polar surface area: 108.9 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 9
Stereocentres: R, R, S, S, Sin SMILES atom order

Identifiers

CAS number

159989-64-7

SMILES

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

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

Weigh it out

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

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

Elsewhere

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