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Molecule
Boceprevir
CAS: 394730-60-0 · C27H45N5O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 394730-60-0
- Molecular Formula
- C27H45N5O5
- Molecular Mass
- 519.69 g/mol
Identifiers
CAS Registry Number
394730-60-0
SMILES
CC(C)(C)NC(O)=N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)=NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChI Key
LHHCSNFAOIFYRV-DOVBMPENSA-N
InChI
InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
Names and Synonyms
- Boceprevir Synonym
- 3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2S)-2-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-, (1R,2S,5S)- Synonym
- (1R,2S,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2S)-2-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide Synonym
- Sch 503034 Synonym
- Boceprevir Synonym
- EBP 520 Synonym
- Victrelis Synonym
- Boceprevirertet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 519.69 g/mol | CAS Common Chemistry |
| 519.6870000000005 g/mol | RDKit | |
| 519.687 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)N1CC2C(C1C(=O)NC(C(=O)C(=O)N)CC3CCC3)C2(C)C)C(C)(C)C)NC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LHHCSNFAOIFYRV-DOVBMPENSA-N | CAS Common Chemistry |
| Name | Boceprevir | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 157.68 Ų | RDKit |
| 157.45 Ų | chempirical lib | |
| LogP | 2.755900000000003 | RDKit |
| 2.7559 | RDKit | |
| Molar Refractivity | 142.4686999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8148 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 519.3420695399999 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
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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 = 519.69 g/mol. Edit any field — others recompute live.
