Indinavir monohydrateProduct ingredient for Indinavir
- Name
- Indinavir monohydrate
- Drug Entry
- Indinavir
A potent and specific HIV protease inhibitor that appears to have good oral bioavailability. [PubChem]
- Accession Number
- DBSALT001802
- Structure
Structure for Indinavir monohydrate (DBSALT001802)
- Synonyms
- Indinavir / Indinavir hydrate
- UNII
- 5W6YA9PKKH
- CAS Number
- 180683-37-8
- Weight
- Average: 631.818
Monoisotopic: 631.373369698 - Chemical Formula
- C36H49N5O5
- InChI Key
- XTYSXGHMTNTKFH-BDEHJDMKSA-N
- InChI
- InChI=1S/C36H47N5O4.H2O/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);1H2/t28-,29+,31+,32-,33+;/m1./s1
- IUPAC Name
- (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboxamide hydrate
- SMILES
- O.CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
- External Links
- ChemSpider
- 4588592
- Predicted Properties
Property Value Source Water Solubility 0.0482 mg/mL ALOGPS logP 3.26 ALOGPS logP 2.81 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 13.01 Chemaxon pKa (Strongest Basic) 7.16 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 118.03 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 175.89 m3·mol-1 Chemaxon Polarizability 68.28 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon