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Pharmaceutical impurity

N-De-4-ethyl-2-isopropylthiazole Ritonavir N-(Thiazol-5-ylmethyl ((2S,3S)-3-Hydroxy-1,6-diphenylhexan-2-yl)carbamate)

N-De-4-ethyl-2-isopropylthiazole Ritonavir N-(Thiazol-5-ylmethyl ((2S,3S)-3-Hydroxy-1,6-diphenylhexan-2-yl)carbamate) is listed in the pharmaceutical impurity collection under CAS 2084828-53-3. Its represented structure has formula C52H61N7O8S2 and a calculated molecular weight of 976.24 g/mol.

2D chemical structure

N H O N H O H H N O O N S O N H O H H N O O N S ( S ) ( S ) ( S ) ( S ) ( S ) ( S ) ( S )

Chemical identity

Catalog name
N-De-4-ethyl-2-isopropylthiazole Ritonavir N-(Thiazol-5-ylmethyl ((2S,3S)-3-Hydroxy-1,6-diphenylhexan-2-yl)carbamate)
Common name
N-De-4-ethyl-2-isopropylthiazole Ritonavir N-(Thiazol-5-ylmethyl ((2S,3S)-3-Hydroxy-1,6-diphenylhexan-2-yl)carbamate)
Chemical name
thiazol-5-ylmethyl ((5S,6S,8S,12S,15S,17S,18S)-5,8,15-tribenzyl-6,17-dihydroxy-12-isopropyl-3,10,13-trioxo-19-phenyl-1-(thiazol-5-yl)-2-oxa-4,9,11,14-tetraazanonadecan-18-yl)carbamate
CAS
2084828-53-3
SMILES
CC(C)[C@H](NC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChI
InChI=1S/C52H61N7O8S2/c1-35(2)48(49(62)55-40(23-36-15-7-3-8-16-36)27-46(60)44(25-38-19-11-5-12-20-38)57-51(64)66-31-42-29-53-33-68-42)59-50(63)56-41(24-37-17-9-4-10-18-37)28-47(61)45(26-39-21-13-6-14-22-39)58-52(65)67-32-43-30-54-34-69-43/h3-22,29-30,33-35,40-41,44-48,60-61H,23-28,31-32H2,1-2H3,(H,55,62)(H,57,64)(H,58,65)(H2,56,59,63)/t40-,41-,44-,45-,46-,47-,48-/m0/s1
InChIKey
UFFLDXFQXNYZLF-BHRSBNONSA-N

Record ID: A1d70e197f1a1

Computed properties

C52H61N7O8S2 Molecular formula
976.235 g/molMolecular weight
975.4023 DaMonoisotopic exact mass
213.13 ŲTopological polar surface area
7.1394 Calculated LogP (Wildman–Crippen)
266.2891 cm³/molMolar refractivity (Wildman–Crippen)
12 countHydrogen-bond acceptors
7 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 8 16 24 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 15 30 45 60 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight976.23598.66
Calculated LogP (Wildman–Crippen)7.139497.31
Topological polar surface area213.1396.15
Hydrogen-bond acceptors1295.82
Hydrogen-bond donors797.50
Rotatable bonds (strict)2599.29

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC52H61N7O8S2dimensionless
Molecular weight976.235g/mol
Monoisotopic exact mass975.4023Da
Topological polar surface area213.13Ų
Calculated LogP (Wildman–Crippen)7.1394dimensionless
Molar refractivity (Wildman–Crippen)266.2891cm³/mol
Hydrogen-bond acceptors12count
Hydrogen-bond donors7count
Rotatable bonds (strict)25count
Heavy atoms69count
Heteroatoms17count
Rings6count
Aromatic rings6count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles4count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3462fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters7count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area410.6766Ų
Valence electrons364count
Radical electrons0count
Bertz complexity2,419.0465index
Balaban J1.1503index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for N-De-4-ethyl-2-isopropylthiazole Ritonavir N-(Thiazol-5-ylmethyl ((2S,3S)-3-Hydroxy-1,6-diphenylhexan-2-yl)carbamate)

Qualification and safety assessment of N-De-4-ethyl-2-isopropylthiazole Ritonavir N-(Thiazol-5-ylmethyl ((2S,3S)-3-Hydroxy-1,6-diphenylhexan-2-yl)carbamate)

Explore toxicological qualification of N-De-4-ethyl-2-isopropylthiazole Ritonavir N-(Thiazol-5-ylmethyl ((2S,3S)-3-Hydroxy-1,6-diphenylhexan-2-yl)carbamate) and ICH M7 mutagenic impurity assessment of N-De-4-ethyl-2-isopropylthiazole Ritonavir N-(Thiazol-5-ylmethyl ((2S,3S)-3-Hydroxy-1,6-diphenylhexan-2-yl)carbamate) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for N-De-4-ethyl-2-isopropylthiazole Ritonavir N-(Thiazol-5-ylmethyl ((2S,3S)-3-Hydroxy-1,6-diphenylhexan-2-yl)carbamate) and acceptable intake and limit justification for N-De-4-ethyl-2-isopropylthiazole Ritonavir N-(Thiazol-5-ylmethyl ((2S,3S)-3-Hydroxy-1,6-diphenylhexan-2-yl)carbamate). The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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