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Molecule
Ombitasvir
CAS: 1258226-87-7 · C50H67N7O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1258226-87-7
- Molecular Formula
- C50H67N7O8
- Molecular Mass
- 894.13 g/mol
Identifiers
CAS Registry Number
1258226-87-7
SMILES
COC(O)=N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N=C(O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChI Key
PIDFDZJZLOTZTM-KHVQSSSXSA-N
InChI
InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1
Names and Synonyms
- Ombitasvir Common Name
- L-Prolinamide, 2,2′-[[(2S,5S)-1-[4-(1,1-dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[N-(methoxycarbonyl)-L-valyl- Synonym
- 2,2′-[[(2S,5S)-1-[4-(1,1-Dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[N-(methoxycarbonyl)-L-valyl-L-prolinamide] Synonym
- ABT 267 Synonym
- Ombitasvir Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 894.13 g/mol | CAS Common Chemistry |
| 894.127 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC(C(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)C3N(C4=CC=C(C=C4)C(C)(C)C)C(C5=CC=C(C=C5)NC(=O)C6N(C(=O)C(NC(=O)OC)C(C)C)CCC6)CC3)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PIDFDZJZLOTZTM-KHVQSSSXSA-N | CAS Common Chemistry |
| Name | Ombitasvir | CAS Common Chemistry |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 185.7 Ų | RDKit |
| 185.01 Ų | chempirical lib | |
| LogP | 8.09590000000001 | RDKit |
| 8.0959 | RDKit | |
| 8.43 | chempirical lib | |
| Molar Refractivity | 253.34799999999913 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.52 | RDKit |
| Exact Mass | 893.5051121040001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 894.13 g/mol. Edit any field — others recompute live.
