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Ritonavir

Athanor · official

C37H48N6O5S2 · 720.9 g/mol

IUPAC name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

Also called Norvir, protease inhibitor, pharmacokinetic booster, HIV, Paxlovid component

Drugs
Open in Athanor
The structure of Ritonavir
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Synonyms
Norvir, protease inhibitor, pharmacokinetic booster
+ 23 more

HIV, Paxlovid component, Ritonavir EP Impurity R, Ritonavir 5-epimer, Thiazol-5-ylmethyl (2S,3S,5R)-3-hydroxy-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido(-3-methylbutanamido)-1,6-diphenylhexan-2-ylcarbamate, 4KM8A47XII, 2,7,10,12-Tetraazatridecanoic acid, 4-hydroxy-12-methyl-9-(1-methylethyl)-13-(2-(1-methylethyl)-4-thiazolyl)-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S,4S,6R,9S)-, Thiazol-5-ylmethyl ((1S,2S,4R)-1-benzyl-2-hydroxy-4-(((2S)-3-methyl-2-((methyl((2-(1-methylethyl)thiazol-4-yl)methyl)carbamoyl)amino)butanoyl)amino)-5-phenylpentyl)carbamate, Thiazol-5-ylmethyl ((2S,3S,5R)-3-hydroxy-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanamido)-1,6-diphenylhexan-2-yl)carbamate, C37H48N6O5S2, UNII-4KM8A47XII, Ritonavir impurity R [EP], Ritonavir impurity, 5-epimer- [USP], SCHEMBL28639533, 1,3-Thiazol-5-ylmethyl N-[(2s,3s,5r)-3-hydroxy-5-[[(2s)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-dipheny, AKOS037643273, AS-12108, RITONAVIR IMPURITY R [EP IMPURITY], Q27259889, RITONAVIR IMPURITY, 5-EPIMER- [USP IMPURITY], 1,3-Thiazol-5-ylmethyl N-[(2S,3S,5R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate, 1,3-thiazol-5-ylmethyl N-[(2S,3S,5R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate, thiazol-5-ylmethyl N-[(1S,2S,4R)-1-benzyl-2-hydroxy-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

Molecular formula
C37H48N6O5S2
Empirical formula
C37H48N6O5S2
Molecular weight
720.9 g/mol
Exact mass
720.31276
CAS number
155213-67-5
PubChem CID
53487909
Canonical SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
Isomeric SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31+,32+,33+/m1/s1
InChIKey
NCDNCNXCDXHOMX-UAMZLAIYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
50
Rings
4
Aromatic rings
4
Fraction sp³ carbons (Fsp3)
0.43
H-bond donors
4
H-bond acceptors
9
Rotatable bonds
17 computed here · PubChem 18
TPSA (Ų)
145.8 computed here · PubChem 202
Formal charge
0
XLogP3
6 PubChem
Complexity
1040 PubChem
Stereocenters
4 definedCIP: C13: S · C17: R · C26: S · C28: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C61.64%
  • H6.71%
  • N11.66%
  • O11.10%
  • S8.90%

Isotope pattern

100%720.31345%721.31620%722.3145.8%723.3151.4%724.314725.315

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
5.91 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-7.23 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.19 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 720.96
  • log P ≤ 5 (Crippen): 5.91
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 9

Breaks 2 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: AiFChem, an XtalPi Company, EvitaChem, CATO Research Chemicals Inc..

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.