Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Benazepril Related Compound C

Benazepril Related Compound C is listed in the pharmaceutical impurity collection under CAS 86541-78-8. Its represented structure has formula C22H24N2O5 and a calculated molecular weight of 396.44 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Benazepril Related Compound C
Common name
Benazepril Related Compound C
Chemical name
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CAS
86541-78-8
SMILES
O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCc2ccccc21
InChI
InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1
InChIKey
MADRIHWFJGRSBP-ROUUACIJSA-N
Associated API
benazepril | Benazepril

Record ID: A33fccccbf7a7

Computed properties

C22H24N2O5 Molecular formula
396.443 g/molMolecular weight
396.1685 DaMonoisotopic exact mass
106.94 ŲTopological polar surface area
2.0946 Calculated LogP (Wildman–Crippen)
107.8623 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
3 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 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 6 12 18 24 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 weight396.44368.70
Calculated LogP (Wildman–Crippen)2.094644.31
Topological polar surface area106.9475.77
Hydrogen-bond acceptors450.68
Hydrogen-bond donors381.39
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H24N2O5dimensionless
Molecular weight396.443g/mol
Monoisotopic exact mass396.1685Da
Topological polar surface area106.94Ų
Calculated LogP (Wildman–Crippen)2.0946dimensionless
Molar refractivity (Wildman–Crippen)107.8623cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors3count
Rotatable bonds (strict)8count
Heavy atoms29count
Heteroatoms7count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3182fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area168.5148Ų
Valence electrons152count
Radical electrons0count
Bertz complexity883.7812index
Balaban J1.7651index

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 Benazepril Related Compound C

Qualification and safety assessment of Benazepril Related Compound C

Explore toxicological qualification of Benazepril Related Compound C and ICH M7 mutagenic impurity assessment of Benazepril Related Compound C for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Benazepril Related Compound C and acceptable intake and limit justification for Benazepril Related Compound C. 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.

Discuss an assessment for Benazepril Related Compound C

Explore Altox services and software through the Altox Pharma-Hub.