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Pharmaceutical impurity

Bortezomib Impurity M

Bortezomib Impurity M is listed in the pharmaceutical impurity collection under CAS 886979-81-3. Its represented structure has formula C19H24N4O4 and a calculated molecular weight of 372.43 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Bortezomib Impurity M
Common name
Bortezomib Impurity M
Chemical name
N-[(2S)-1-[[(1S)-1-hydroperoxy-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CAS
886979-81-3
SMILES
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)OO
InChI
InChI=1S/C19H24N4O4/c1-13(2)10-17(27-26)23-18(24)15(11-14-6-4-3-5-7-14)22-19(25)16-12-20-8-9-21-16/h3-9,12-13,15,17,26H,10-11H2,1-2H3,(H,22,25)(H,23,24)/t15-,17-/m0/s1
InChIKey
ATPZUYZYORUVIK-RDJZCZTQSA-N
Associated API
Bortezomib

Record ID: A3b2c3af6bf69

Computed properties

C19H24N4O4 Molecular formula
372.425 g/molMolecular weight
372.1798 DaMonoisotopic exact mass
113.44 ŲTopological polar surface area
1.7957 Calculated LogP (Wildman–Crippen)
98.5317 cm³/molMolar refractivity (Wildman–Crippen)
6 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 9 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 weight372.42563.11
Calculated LogP (Wildman–Crippen)1.795738.68
Topological polar surface area113.4479.08
Hydrogen-bond acceptors675.83
Hydrogen-bond donors381.39
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H24N4O4dimensionless
Molecular weight372.425g/mol
Monoisotopic exact mass372.1798Da
Topological polar surface area113.44Ų
Calculated LogP (Wildman–Crippen)1.7957dimensionless
Molar refractivity (Wildman–Crippen)98.5317cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors3count
Rotatable bonds (strict)9count
Heavy atoms27count
Heteroatoms8count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3684fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area157.4721Ų
Valence electrons144count
Radical electrons0count
Bertz complexity725.0042index
Balaban J2.1275index

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 Bortezomib Impurity M

Qualification and safety assessment of Bortezomib Impurity M

Explore toxicological qualification of Bortezomib Impurity M and ICH M7 mutagenic impurity assessment of Bortezomib Impurity M for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Bortezomib Impurity M and acceptable intake and limit justification for Bortezomib Impurity M. 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 Bortezomib Impurity M

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