Desthiazolylmethyloxycarbonyl Ritonavir is a metabolite of the selective HIV-1 protease inhibitor Ritonavir.
| Canonical Smiles | CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)N)O |
|---|---|
| IUPAC Name | (2S)-N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide |
| InChIKey | IQKWCORIMSRQGZ-AMEOFWRWSA-N |
| INCHI | 1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1 |
| Isomeric SMILES | CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)N)O |
| Molecular Weight | 579.80 |
| Reaxy-Rn | 51674714 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51674714&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | N-carbamoyl-alpha amino acids and derivatives |
| Alternative Parents | Valine and derivatives Alpha amino acid amides Amphetamines and derivatives 2,4-disubstituted thiazoles Aralkylamines N-acyl amines Heteroaromatic compounds Ureas Secondary carboxylic acid amides Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-carbamoyl-alpha-amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - 2,4-disubstituted 1,3-thiazole - Aralkylamine - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Benzenoid - Fatty acyl - Heteroaromatic compound - Thiazole - Azole - Urea - Secondary carboxylic acid amide - Secondary alcohol - Carbonic acid derivative - 1,2-aminoalcohol - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Alcohol - Carbonyl group - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Primary amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom. |
| External Descriptors | Not available |
| Solubility | Soluble in acetone, chloroform, dichloromethane, DMSO, and Tetrahydrofuran. |
|---|---|
| Refractive Index | n20D1.59 (Predicted) |
| Boil Point(°C) | 822.43° C at 760 mmHg (Predicted) |
| Melt Point(°C) | 73-74° C |
| Molecular Weight | 579.800 g/mol |
| XLogP3 | 4.800 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 14 |
| Exact Mass | 579.324 Da |
| Monoisotopic Mass | 579.324 Da |
| Topological Polar Surface Area | 149.000 Ų |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Complexity | 787.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
J2326303