Back to Search
Molecule
Darunavir
CAS: 206361-99-1 · C27H37N3O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 206361-99-1
- Molecular Formula
- C27H37N3O7S
- Molecular Mass
- 547.67 g/mol
Identifiers
CAS Registry Number
206361-99-1
SMILES
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChI Key
CJBJHOAVZSMMDJ-HEXNFIEUSA-N
InChI
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
Names and Synonyms
- Darunavir Synonym
- Carbamic acid, N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester Synonym
- Carbamic acid, [3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, hexahydrofuro[2,3-b]furan-3-yl ester, [3R-[3α(1S*,2R*),3aβ,6aβ]]- Synonym
- Carbamic acid, [(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester Synonym
- (3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamate Synonym
- Darunavir Synonym
- TMC 114 Synonym
- UIC 94017 Synonym
- TMC 114 (inhibitor) Synonym
- Prezista Synonym
- TMC 41629 Synonym
- (-)-Darunavir Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 547.67 g/mol | CAS Common Chemistry |
| 547.6740000000002 g/mol | RDKit | |
| 547.674 g/mol | RDKit | |
| 547.667 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1COC2OCCC21)NC(CC=3C=CC=CC3)C(O)CN(CC(C)C)S(=O)(=O)C4=CC=C(N)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CJBJHOAVZSMMDJ-HEXNFIEUSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | Darunavir | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 143.91000000000003 Ų | RDKit |
| 143.91 Ų | RDKit | |
| LogP | 2.5797 | RDKit |
| Molar Refractivity | 143.1277999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 547.2352215239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 547.67 g/mol. Edit any field — others recompute live.
