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Molecule
Danoprevir
CAS: 850876-88-9 · C35H46FN5O9S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 850876-88-9
- Molecular Formula
- C35H46FN5O9S
- Molecular Mass
- 731.84 g/mol
Identifiers
CAS Registry Number
850876-88-9
SMILES
CC(C)(C)OC(O)=N[C@H]1CCCCC/C=C[C@@H]2C[C@@]2(C(O)=NS(=O)(=O)C2CC2)N=C(O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChI Key
ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
InChI
InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1
Names and Synonyms
- Danoprevir Common Name
- 2H-Isoindole-2-carboxylic acid, 4-fluoro-1,3-dihydro-, (2R,6S,13aS,14aR,16aS)-14a-[[(cyclopropylsulfonyl)amino]carbonyl]-6-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydro-5,16-dioxocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl ester Synonym
- ITMN 191 Synonym
- Intermune ITMN-191 Synonym
- Danoprevir Synonym
- R 7227 Synonym
- ITMN B Synonym
- R 05190591 Synonym
- EBP 521 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 731.84 g/mol | CAS Common Chemistry |
| 731.8439999999999 g/mol | RDKit | |
| 731.844 g/mol | RDKit | |
| 731.837 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1C(=O)N2CC(OC(=O)N3CC=4C=CC=C(F)C4C3)CC2C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVTDLPBHTSMEJZ-JSZLBQEHSA-N | CAS Common Chemistry |
| Name | Danoprevir | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 190.98999999999998 Ų | RDKit |
| 190.99 Ų | RDKit | |
| LogP | 5.0293000000000045 | RDKit |
| 5.0293 | RDKit | |
| Molar Refractivity | 185.85619999999946 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6286 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 731.300027272 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 = 731.84 g/mol. Edit any field — others recompute live.
