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Molecule
Nelfinavir
CAS: 159989-64-7 · C32H45N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 159989-64-7
- Molecular Formula
- C32H45N3O4S
- Molecular Mass
- 567.80 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Nelfinavir Synonym
- 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)- Synonym
- 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]]- Synonym
- (3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamide Synonym
- Nelfinavir Synonym
- AG 1341 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 567.80 g/mol | CAS Common Chemistry |
| 567.7960000000003 g/mol | RDKit | |
| 567.796 g/mol | RDKit | |
| 569.682 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(CSC=1C=CC=CC1)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)C=4C=CC=C(O)C4C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=QAGYKUNXZHXKMR-HKWSIXNMSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C | CAS Common Chemistry |
| Name | Nelfinavir | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.88 Ų | RDKit |
| 108.65 Ų | chempirical lib | |
| LogP | 6.1627200000000055 | RDKit |
| 6.1627 | RDKit | |
| Molar Refractivity | 164.21319999999966 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 567.31307792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 567.80 g/mol. Edit any field — others recompute live.
