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Pharmaceutical impurity

Lopinavir N2,N5-Divalinate Impurity-d8

Lopinavir N2,N5-Divalinate Impurity-d8 is listed in the pharmaceutical impurity collection. Its represented structure has formula C36H52N6O5 and a calculated molecular weight of 656.90 g/mol.

2D chemical structure

2 H 2 H 2 H 2 H 2 H 2 H 2 H 2 H O H N H O N H O N H N O N H N O ( R ) ( S ) ( S ) ( S ) ( S )

Chemical identity

Catalog name
Lopinavir N2,N5-Divalinate Impurity-d8
Common name
Lopinavir N2,N5-Divalinate Impurity-d8
Chemical name
(2R)-2,3,4,4,4-pentadeuterio-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(trideuteriomethyl)butanamide
CAS
Not available
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])[C@]([2H])(C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)N1CCCNC1=O
InChI
InChI=1S/C36H52N6O5/c1-24(2)31(41-19-11-17-37-35(41)46)33(44)39-28(21-26-13-7-5-8-14-26)23-30(43)29(22-27-15-9-6-10-16-27)40-34(45)32(25(3)4)42-20-12-18-38-36(42)47/h5-10,13-16,24-25,28-32,43H,11-12,17-23H2,1-4H3,(H,37,46)(H,38,47)(H,39,44)(H,40,45)/t28-,29-,30-,31+,32-/m0/s1/i1D3,2D3,24D,31D
InChIKey
OIPWRPUYYJNJRT-RDHPMIJMSA-N
Associated API
Lopinavir N2,N5-Divalinate

Record ID: A2b581bfe9665

Computed properties

C36H52N6O5 Molecular formula
656.8978 g/molMolecular weight
656.4501 DaMonoisotopic exact mass
143.11 ŲTopological polar surface area
3.0722 Calculated LogP (Wildman–Crippen)
181.4726 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
5 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The structure contains 8 isotopically specified atoms.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 15 30 45 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 weight656.897893.99
Calculated LogP (Wildman–Crippen)3.072263.23
Topological polar surface area143.1187.81
Hydrogen-bond acceptors565.12
Hydrogen-bond donors594.13
Rotatable bonds (strict)1596.72

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC36H52N6O5dimensionless
Molecular weight656.8978g/mol
Monoisotopic exact mass656.4501Da
Topological polar surface area143.11Ų
Calculated LogP (Wildman–Crippen)3.0722dimensionless
Molar refractivity (Wildman–Crippen)181.4726cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors5count
Rotatable bonds (strict)15count
Heavy atoms47count
Heteroatoms11count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5556fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms8count
Potential atom stereocenters5count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area289.6346Ų
Valence electrons256count
Radical electrons0count
Bertz complexity1,619.7956index
Balaban J1.7397index

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 Lopinavir N2,N5-Divalinate Impurity-d8

Qualification and safety assessment of Lopinavir N2,N5-Divalinate Impurity-d8

Explore toxicological qualification of Lopinavir N2,N5-Divalinate Impurity-d8 and ICH M7 mutagenic impurity assessment of Lopinavir N2,N5-Divalinate Impurity-d8 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Lopinavir N2,N5-Divalinate Impurity-d8 and acceptable intake and limit justification for Lopinavir N2,N5-Divalinate Impurity-d8. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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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