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Boceprevir
CAS: 394730-60-0 | C27H45N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
394730-60-0
Molecular Formula:
C27H45N5O5
Molecular Mass:
519.69 g/mol
Names and Synonyms:
Boceprevir
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)-
(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
Sch 503034
Boceprevir
EBP 520
Victrelis
Boceprevirertet
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 519.69 g/mol | CAS Common Chemistry |
| 519.6870000000005 g/mol | RDKit | |
| 519.3420695399999 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 |
| LogP | 2.755900000000003 | RDKit |
| Molar Refractivity | 142.4686999999999 | RDKit |
