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Molecule
Narlaprevir
CAS: 865466-24-6 · C36H61N5O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 865466-24-6
- Molecular Formula
- C36H61N5O7S
- Molecular Mass
- 707.98 g/mol
Identifiers
CAS Registry Number
865466-24-6
SMILES
CCCC[C@H](N=C(O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N=C(O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
InChI Key
RICZEKWVNZFTNZ-LFGITCQGSA-N
InChI
InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1
Names and Synonyms
- Narlaprevir Common Name
- 3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]pentyl]-3-[(2S)-2-[[[[1-[[(1,1-dimethylethyl)sulfonyl]methyl]cyclohexyl]amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-, (1R,2S,5S)- Synonym
- 3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-[(cyclopropylamino)oxoacetyl]pentyl]-3-[(2S)-2-[[[[1-[[(1,1-dimethylethyl)sulfonyl]methyl]cyclohexyl]amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-, (1R,2S,5S)- Synonym
- Narlaprevir Synonym
- Sch 900518 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 707.98 g/mol | CAS Common Chemistry |
| 707.979 g/mol | RDKit | |
| 707.972 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(C(=O)N1CC2C(C1C(=O)NC(C(=O)C(=O)NC3CC3)CCCC)C2(C)C)C(C)(C)C)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RICZEKWVNZFTNZ-LFGITCQGSA-N | CAS Common Chemistry |
| Name | Narlaprevir | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 177.82999999999998 Ų | RDKit |
| 177.83 Ų | RDKit | |
| LogP | 4.6669000000000045 | RDKit |
| 4.6669 | RDKit | |
| Molar Refractivity | 191.60879999999938 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8611 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 707.429170292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 707.98 g/mol. Edit any field — others recompute live.
