Pharmaceutical impurity

Tiopronin impurity 1

Tiopronin impurity 1 is listed in the pharmaceutical impurity collection under CAS 177219-40-8. Its represented structure has formula C11H20N2O2 and a calculated molecular weight of 212.29 g/mol.

2D chemical structure

Chemical identity

Catalog name: Tiopronin impurity 1
Common name: Tiopronin impurity 1
Chemical name: 1-(pentanoylamino)cyclopentane-1-carboxamide
CAS: 177219-40-8
SMILES: CCCCC(=O)NC1(C(N)=O)CCCC1
InChI: InChI=1S/C11H20N2O2/c1-2-3-6-9(14)13-11(10(12)15)7-4-5-8-11/h2-8H2,1H3,(H2,12,15)(H,13,14)
InChIKey: KYQOPOVIDARNBM-UHFFFAOYSA-N
Associated API: Tiopronin

Record ID: Acfb6f9e97e71

Computed properties

C11H20N2O2 Molecular formula

212.293 g/molMolecular weight

212.1525 DaMonoisotopic exact mass

72.19 Å²Topological polar surface area

1.0909 Calculated LogP (Wildman–Crippen)

58.0611 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

2 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	212.293	20.61
Calculated LogP (Wildman–Crippen)	1.0909	26.63
Topological polar surface area	72.19	51.30
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	5	60.59

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C11H20N2O2	dimensionless
Molecular weight	212.293	g/mol
Monoisotopic exact mass	212.1525	Da
Topological polar surface area	72.19	Å²
Calculated LogP (Wildman–Crippen)	1.0909	dimensionless
Molar refractivity (Wildman–Crippen)	58.0611	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	5	count
Heavy atoms	15	count
Heteroatoms	4	count
Rings	1	count
Aromatic rings	0	count
Aliphatic rings	1	count
Saturated rings	1	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	1	count
Fraction of sp³ carbon atoms	0.8182	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	90.5956	Å²
Valence electrons	86	count
Radical electrons	0	count
Bertz complexity	244.9725	index
Balaban J	2.5169	index

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 Tiopronin impurity 1

Qualification and safety assessment of Tiopronin impurity 1

Explore toxicological qualification of Tiopronin impurity 1 and ICH M7 mutagenic impurity assessment of Tiopronin impurity 1 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Tiopronin impurity 1 and acceptable intake and limit justification for Tiopronin impurity 1. 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.

Discuss an assessment for Tiopronin impurity 1

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