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Molecule
Lopinavir
CAS: 192725-17-0 · C37H48N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 192725-17-0
- Molecular Formula
- C37H48N4O5
- Molecular Mass
- 628.81 g/mol
Identifiers
CAS Registry Number
192725-17-0
SMILES
Cc1cccc(C)c1OCC(O)=N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)N=C(O)[C@H](C(C)C)N1CCCN=C1O
InChI Key
KJHKTHWMRKYKJE-SUGCFTRWSA-N
InChI
InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Names and Synonyms
- Lopinavir Common Name
- 1(2H)-Pyrimidineacetamide, N-[(1S,3S,4S)-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-α-(1-methylethyl)-2-oxo-, (αS)- Synonym
- 1(2H)-Pyrimidineacetamide, N-[4-[[(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-α-(1-methylethyl)-2-oxo-, [1S-[1R*(R*),3R*,4R*]]- Synonym
- 1(2H)-Pyrimidineacetamide, N-[(1S,3S,4S)-4-[[(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-α-(1-methylethyl)-2-oxo-, (αS)- Synonym
- (αS)-N-[(1S,3S,4S)-4-[[2-(2,6-Dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-α-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetamide Synonym
- A 157378.0 Synonym
- Lopinavir Synonym
- ABT 378 Synonym
- Koletra Synonym
- Aluviran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 628.81 g/mol | CAS Common Chemistry |
| 628.8139999999999 g/mol | RDKit | |
| 628.814 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCCN1C(C(=O)NC(CC=2C=CC=CC2)CC(O)C(NC(=O)COC=3C(=CC=CC3C)C)CC=4C=CC=CC4)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KJHKTHWMRKYKJE-SUGCFTRWSA-N | CAS Common Chemistry |
| Name | Lopinavir | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 130.47 Ų | RDKit |
| 130.24 Ų | chempirical lib | |
| LogP | 6.213140000000005 | RDKit |
| 6.2131 | RDKit | |
| 6.7 | chempirical lib | |
| Molar Refractivity | 184.91019999999946 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4324 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 628.362470636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 628.81 g/mol. Edit any field — others recompute live.
