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Molecule
Atazanavir
CAS: 198904-31-3 · C38H52N6O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 198904-31-3
- Molecular Formula
- C38H52N6O7
- Molecular Mass
- 704.87 g/mol
Identifiers
CAS Registry Number
198904-31-3
SMILES
COC(O)=N[C@H](C(O)=N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)N=C(O)[C@@H](N=C(O)OC)C(C)(C)C)C(C)(C)C
InChI Key
AXRYRYVKAWYZBR-GASGPIRDSA-N
InChI
InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
Names and Synonyms
- Atazanavir Common Name
- 2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)- Synonym
- 2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, dimethyl ester, [3S-(3R*,8R*,9R*,12R*)]- Synonym
- 2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, dimethyl ester, (3S,8S,9S,12S)- Synonym
- 1,14-Dimethyl (3S,8S,9S,12S)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioate Synonym
- CGP 73547 Synonym
- BMS 232632 Synonym
- Atazanavir Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 704.87 g/mol | CAS Common Chemistry |
| 704.869 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC(C(=O)NN(CC=1C=CC(=CC1)C2=NC=CC=C2)CC(O)C(NC(=O)C(NC(=O)OC)C(C)(C)C)CC=3C=CC=CC3)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AXRYRYVKAWYZBR-GASGPIRDSA-N | CAS Common Chemistry |
| Melting Point | 198-200 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | Atazanavir | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 185.17999999999995 Ų | RDKit |
| 185.18 Ų | RDKit | |
| 184.42 Ų | chempirical lib | |
| LogP | 6.301000000000006 | RDKit |
| 6.301 | RDKit | |
| 5.8 | chempirical lib | |
| Molar Refractivity | 200.7829999999994 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4474 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 704.3897480040001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 704.87 g/mol. Edit any field — others recompute live.
