Basic information
- CAS
150375-75-0- Standard SMILES
COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC- InChIKey
CEBYCSRFKCEUSW-NAYZPBBASA-N- Molecular formula
- C28H27Cl2N3O7S
- Average molar mass
- 620.5 g/mol
- Monoisotopic mass
- 619.0946768
Overview
(2S)-1-[[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indol-2-yl]-oxomethyl]-2-pyrrolidinecarboxamide is a proline derivative.
Names & identifiers
- Preferred name
- Relcovaptan
- IUPAC
- (2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
- English name
- (2S)-1-[[(2R,3S)-5-Chloro-3-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-hydroxy-1H-indol-2-yl]carbonyl]-2-pyrrolidinecarboxamide
- Molecular formula
- C28H27Cl2N3O7S
- Molecular weight
- 620.5
Names & synonyms
Relcovaptan150375-75-0SR 49059SR-49059SR49059C1GL8G6G0OTDI-01341-(5-Chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamideDTXCID9025746relcovaptanum(2S)-1-((2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy2H-indole-2-carbonyl)pyrrolidine-2-carboxamide(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
Show more names
reclovaptanRelcovaptan (SR-49059)INDOL-2-YLCARBONYL)-L-PROLINAMIDE(S)-1-((2R,3S)-5-Chloro-3-(2-chlorophenyl)-1-((3,4-dimethoxyphenyl)sulfonyl)-3-hydroxyindoline-2-carbonyl)pyrrolidine-2-carboxamide2-Pyrrolidinecarboxamide, 1-[[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-hydroxy-1H-indol-2-yl]carbonyl]-, (2S)-
RefChem:879222(2S)-1-((2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamideDTXSID1045746Relcovaptan [INN](2S)-1-[[(2R,3S)-5-CHLORO-3-(2-CHLOROPHENYL)-1-[(3,4-DIMETHOXYPHENYL)SULFONYL]-2,3-DIHYDRO-3-HYDROXY-1H-INDOL-2-YL]CARBONYL]-2-PYRROLIDINECARBOXAMIDECHEMBL419667(2S)-1-(((2R,3S)-5-Chloro-3-(o-chlorophenyl)-1-((3,4-dimethoxyphenyl)sulfonyl)-3-hydroxy-2-indolinyl)carbonyl)-2-pyrrolidinecarboxamide(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,090
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 158 · 158-160oC
- Boiling point
- 868 · 868.0±75.0 °C(Predicted)
- Density
- 1.499 · 1.499±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 10 mg/mL · DMSO: ≥10mg/mL
- form
- powder
- pka
- 10.95 · 10.95±0.40(Predicted)
- color
- white to off-white
- optical activity
- -180 to · [α]/D -180 to -190°, c = 0.3 in chloroform-d
- Stability
- Hygroscopic
- InChIKey
- CEBYCSRFKCEUSW-NAYZPBBASA-N
- SMILES
- COc1ccc(cc1OC)S(=O)(=O)N2[C@@H](C(=O)N3CCC[C@H]3C(N)=O)[C@@](O)(c4ccccc4Cl)c5cc(Cl)ccc25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- nwg
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Chemical substances which inhibit the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.
Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
Applications
UsesRelcovaptan is a selective vasopressin-1a receptor antagonist that prevents cellular swelling and provides treatment for post-traumatic brain edema.
Suppliers19 total
北京华美互利生物化工010-56205725 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
Aladdin Scientific[email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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