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Asunaprevir
CAS: 630420-16-5 | C35H46ClN5O9S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
630420-16-5
Molecular Formula:
C35H46ClN5O9S
Molecular Mass:
748.30 g/mol
Names and Synonyms:
Asunaprevir
Cyclopropanecarboxamide, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-
(1R,2S)-N-[(1,1-Dimethylethoxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenylcyclopropanecarboxamide
Asunaprevir
BMS 650032
Sunvepra
1-[[N-tert-Butoxycarbonyl-L-tert-leucyl-trans-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-L-prolyl]amino]-N-(cyclopropylsulfonyl)-(1R,2S)-2-vinylcyclopropane-1-carboxamide
Identifiers:
SMILES:
C=C[C@@H]1C[C@]1(N=C(O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](N=C(O)OC(C)(C)C)C(C)(C)C)C(O)=NS(=O)(=O)C1CC1
InChI:
InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/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 | 748.30 g/mol | CAS Common Chemistry |
| 748.299 g/mol | RDKit | |
| 747.2704767320001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)N1CC(OC2=NC=C(OC)C=3C=CC(Cl)=CC23)CC1C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4C=C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XRWSZZJLZRKHHD-WVWIJVSJSA-N | CAS Common Chemistry |
| Name | Asunaprevir | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 192.8 Ų | RDKit |
| LogP | 5.738800000000006 | RDKit |
| Molar Refractivity | 195.0881999999995 | RDKit |
