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API & reference standards

Saquinavir

Saquinavir is listed in the API and reference-standard collection. Its represented structure has formula C38H50N6O5 and a calculated molecular weight of 670.86 g/mol.

2D chemical structure

N H O N O H N H O N H 2 O N H O N H H ( S ) ( S ) ( S ) ( R ) ( S ) ( S )

Chemical identity

Catalog name
Saquinavir
Common name
Saquinavir
Chemical name
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CAS
Not available
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChI
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
InChIKey
QWAXKHKRTORLEM-UGJKXSETSA-N

Record ID: Ad4a9eae3f5a9

Computed properties

C38H50N6O5 Molecular formula
670.855 g/molMolecular weight
670.3843 DaMonoisotopic exact mass
166.75 ŲTopological polar surface area
3.0924 Calculated LogP (Wildman–Crippen)
188.2138 cm³/molMolar refractivity (Wildman–Crippen)
7 countHydrogen-bond acceptors
5 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 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 15 30 45 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 weight670.85594.33
Calculated LogP (Wildman–Crippen)3.092463.65
Topological polar surface area166.7591.77
Hydrogen-bond acceptors783.12
Hydrogen-bond donors594.13
Rotatable bonds (strict)1293.56

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC38H50N6O5dimensionless
Molecular weight670.855g/mol
Monoisotopic exact mass670.3843Da
Topological polar surface area166.75Ų
Calculated LogP (Wildman–Crippen)3.0924dimensionless
Molar refractivity (Wildman–Crippen)188.2138cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors5count
Rotatable bonds (strict)12count
Heavy atoms49count
Heteroatoms11count
Rings5count
Aromatic rings3count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles1count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters6count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area287.9614Ų
Valence electrons262count
Radical electrons0count
Bertz complexity1,625.6024index
Balaban J1.3532index

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 Saquinavir

PDE, HBEL and impurity assessment for Saquinavir

For a substance-specific assessment, request a PDE report for Saquinavir or explore HBEL derivation for Saquinavir. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Saquinavir and qualification of impurities related to Saquinavir.

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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