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Pharmaceutical impurity

Cilastatin EP Impurity C

Cilastatin EP Impurity C is listed in the pharmaceutical impurity collection. Its represented structure has formula C22H36N2O6S and a calculated molecular weight of 456.61 g/mol.

2D chemical structure

O N H S H N O O O H O H O ( R ) ( S ) ( Z )

Chemical identity

Catalog name
Cilastatin EP Impurity C
Common name
Cilastatin EP Impurity C
Chemical name
(Z)-7-[(2R)-2-carboxy-2-[(2-methyl-4-oxopentan-2-yl)amino]ethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
CAS
Not available
SMILES
CC(=O)CC(C)(C)N[C@@H](CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O
InChI
InChI=1S/C22H36N2O6S/c1-14(25)11-22(4,5)24-17(20(29)30)13-31-10-8-6-7-9-16(19(27)28)23-18(26)15-12-21(15,2)3/h9,15,17,24H,6-8,10-13H2,1-5H3,(H,23,26)(H,27,28)(H,29,30)/b16-9-/t15-,17+/m1/s1
InChIKey
UPNCRHITCZQPMV-NIQLSGAASA-N
Associated API
Cilastatin

Record ID: A190e42ad036a

Computed properties

C22H36N2O6S Molecular formula
456.605 g/molMolecular weight
456.2294 DaMonoisotopic exact mass
132.8 ŲTopological polar surface area
2.8212 Calculated LogP (Wildman–Crippen)
120.862 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
4 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 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 8 16 24 32 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 weight456.60579.87
Calculated LogP (Wildman–Crippen)2.821258.28
Topological polar surface area132.885.45
Hydrogen-bond acceptors675.83
Hydrogen-bond donors489.70
Rotatable bonds (strict)1596.72

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H36N2O6Sdimensionless
Molecular weight456.605g/mol
Monoisotopic exact mass456.2294Da
Topological polar surface area132.8Ų
Calculated LogP (Wildman–Crippen)2.8212dimensionless
Molar refractivity (Wildman–Crippen)120.862cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors4count
Rotatable bonds (strict)15count
Heavy atoms31count
Heteroatoms9count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.7273fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area188.165Ų
Valence electrons176count
Radical electrons0count
Bertz complexity716.7897index
Balaban J2.3502index

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 Cilastatin EP Impurity C

Qualification and safety assessment of Cilastatin EP Impurity C

Explore toxicological qualification of Cilastatin EP Impurity C and ICH M7 mutagenic impurity assessment of Cilastatin EP Impurity C for evaluation of this impurity in its pharmaceutical context.

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