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Molecule
Elbasvir
CAS: 1370468-36-2 · C49H55N9O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1370468-36-2
- Molecular Formula
- C49H55N9O7
- Molecular Mass
- 882.04 g/mol
Identifiers
CAS Registry Number
1370468-36-2
SMILES
COC(O)=N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChI Key
BVAZQCUMNICBAQ-PZHYSIFUSA-N
InChI
InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1
Names and Synonyms
- Elbasvir Common Name
- Carbamic acid, N,N′-[[(6S)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diyl]bis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C′-dimethyl ester Synonym
- Elbasvir Synonym
- MK 8742 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 882.04 g/mol | CAS Common Chemistry |
| 882.0349999999997 g/mol | RDKit | |
| 882.035 g/mol | RDKit | |
| 883.043 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)NC(C(=O)N1CCCC1C2=NC=C(N2)C=3C=CC4=C(OC(C=5C=CC=CC5)N6C=7C=CC(=CC7C=C46)C8=CN=C(N8)C9N(C(=O)C(NC(=O)OC)C(C)C)CCC9)C3)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BVAZQCUMNICBAQ-PZHYSIFUSA-N | CAS Common Chemistry |
| Name | Elbasvir | CAS Common Chemistry |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 195.77999999999997 Ų | RDKit |
| 195.78 Ų | RDKit | |
| 193.81 Ų | chempirical lib | |
| LogP | 8.524800000000004 | RDKit |
| 8.5248 | RDKit | |
| Molar Refractivity | 246.51999999999927 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3878 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 881.4224450999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 882.04 g/mol. Edit any field — others recompute live.
