Basic information
- CAS
259188-38-0- Standard SMILES
CN[C@H](C(=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C- InChIKey
BWLOJMZLTBBDHA-HRCADAONSA-N- Molecular formula
- C23H41N5O5S
- Average molar mass
- 499.7 g/mol
- Monoisotopic mass
- 499.2828406
Overview
See also: Rebimastat (annotation moved to).
Names & identifiers
- Preferred name
- Rebimastat-API Standards
- IUPAC
- (2S)-N-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-methyl-2-[[(2S)-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoyl]amino]pentanamide
- English name
- (2S)-3,3-dimethyl-2-methylamino-N-[(2S)-4-methyl-2-[[(2S)-2-sulfanyl-4 -(3,4,4-trimethyl-2,5-dioxo-imidazolidin-1-yl)butanoyl]amino]pentanoyl ]butanamide
- Molecular formula
- C23H41N5O5S
- Molecular weight
- 499.67
Names & synonyms
Rebimastat - API StandardsSCHEMBL1649754DTXSID80948835(2S)-N-(N,3-Dimethyl-L-valyl)-2-{[(2S)-1-hydroxy-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butylidene]amino}-4-methylpentanimidic acidN-(N,3-Dimethylvalyl)-2-{[1-hydroxy-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butylidene]amino}-4-methylpentanimidic acidrebimastatD 2163BMS 275291-01Unii-1B47R6zx4kN-((2S)-2-Mercapto-1-oxo-4-(3,4,4-trimethyl-2,5-dioxo-1-imidazolidinyl)butyl)-L-leucyl-N,3-dimethyl-L-valinamideL-Valinamide, N-((2S)-2-mercapto-1-oxo-4-(3,4,4-trimethyl-2,5-dioxo-1-imidazolidinyl)butyl)-L-leucyl-N,3-dimethyl-(2S)-3,3-dimethyl-2-methylamino-N-[(2S)-4-methyl-2-[[(2S)-2-sulfanyl-4 -(3,4,4-trimethyl-2,5-dioxo-imidazolidin-1-yl)butanoyl]amino]pentanoyl ]butanamide
Show more names
(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoyl]amino]pentanamide
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 808
Physicochemical properties
- Density
- 1.133 · 1.133±0.06 g/cm3(Predicted)
- pka
- 8.35 · 8.35±0.10(Predicted)
- FDA UNII
- 1 B47R6ZX4K · 1B47R6ZX4K
- NCI Drug Dictionary
- rebimastat
Chemistry & industry
Applications
UsesAntineoplastic (matrix metalloproteinase inhibitor).
Suppliers4 total
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
BOC Sciences[email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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