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Database / Pharmaceutical impurity

Pharmaceutical impurity

Auristatin E

Auristatin E is listed in the pharmaceutical impurity collection under CAS 160800-57-7. Its represented structure has formula C40H69N5O7 and a calculated molecular weight of 732.02 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Auristatin E
Common name
Auristatin E
Chemical name
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutan...
CAS
160800-57-7
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChI
InChI=1S/C40H69N5O7/c1-14-26(6)35(44(11)40(50)33(24(2)3)42-39(49)34(25(4)5)43(9)10)31(51-12)23-32(46)45-22-18-21-30(45)37(52-13)27(7)38(48)41-28(8)36(47)29-19-16-15-17-20-29/h15-17,19-20,24-28,30-31,33-37,47H,14,18,21-23H2,1-13H3,(H,41,48)(H,42,49)/t26-,27+,28+,30-,31+,33-,34-,35-,36+,37+/m0/s1
InChIKey
WOWDZACBATWTAU-FEFUEGSOSA-N

Record ID: A3d3c7e3111eb

Computed properties

C40H69N5O7 Molecular formula
732.02 g/molMolecular weight
731.5197 DaMonoisotopic exact mass
140.75 ŲTopological polar surface area
3.872 Calculated LogP (Wildman–Crippen)
204.2112 cm³/molMolar refractivity (Wildman–Crippen)
8 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 6 12 18 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 15 30 45 60 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 weight732.0295.71
Calculated LogP (Wildman–Crippen)3.87276.62
Topological polar surface area140.7587.33
Hydrogen-bond acceptors887.87
Hydrogen-bond donors381.39
Rotatable bonds (strict)2098.67

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC40H69N5O7dimensionless
Molecular weight732.02g/mol
Monoisotopic exact mass731.5197Da
Topological polar surface area140.75Ų
Calculated LogP (Wildman–Crippen)3.872dimensionless
Molar refractivity (Wildman–Crippen)204.2112cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors3count
Rotatable bonds (strict)20count
Heavy atoms52count
Heteroatoms12count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.75fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters10count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area312.8802Ų
Valence electrons296count
Radical electrons0count
Bertz complexity1,270.0323index
Balaban J2.2521index

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 Auristatin E

Qualification and safety assessment of Auristatin E

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

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