Basic information
- CAS
122224-84-4- Standard SMILES
CCN1CC(C(O)C(CC2CCCCC2)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CC(=O)N(C)CCOCOCCOC)Cc2ccccc2)OC1=O- InChIKey
JZRFAIHFMIECQR-UHFFFAOYSA-N- Molecular formula
- C38H58N6O9
- Average molar mass
- 742.9 g/mol
- Monoisotopic mass
- 742.42652745
Names & identifiers
- Preferred name
- 2-benzyl-N-[1-[[3-cyclohexyl-1-(3-ethyl-2-oxo-1,3-oxazolidin-5-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide
- IUPAC
- 2-benzyl-N-[1-[[3-cyclohexyl-1-(3-ethyl-2-oxo-1,3-oxazolidin-5-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide
- English name
- A 65317
- Molecular formula
- C38H58N6O9
- Molecular weight
- 742.909
Names & synonyms
2-benzyl-N-[1-[[3-cyclohexyl-1-(3-ethyl-2-oxo-1,3-oxazolidin-5-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide2-Benzyl-3-((2-methoxyethoxymethoxyethyl)methylaminocarbonyl)propionyl-L-histidine-3-ethyl-5-(1'-hydroxy-2'-amino-3'-cyclohexylpropyl)oxazolidin-2-one amideDTXSID408798382-Benzyl-N~1~-[1-{[3-cyclohexyl-1-(3-ethyl-2-oxo-1,3-oxazolidin-5-yl)-1-hydroxypropan-2-yl]amino}-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N~4~-{2-[(2-methoxyethoxy)methoxy]ethyl}-N~4~-methylbutanediamide2-benzyl-N1-[1-{[3-cyclohexyl-1-(3-ethyl-2-oxo-1,3-oxazolidin-5-yl)-1-hydroxypropan-2-yl]amino}-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N4-{2-[(2-methoxyethoxy)methoxy]ethyl}-N4-methylbutanediamideA 65317(2R)-N1-[(1S)-2-[[(1S,2R)-1-(Cyclohexylmethyl)-2-[(5S)-3-ethyl-2-oxo-5-oxazolidinyl]-2-hydroxyethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxoethyl]-N4-[2-[(2-methoxyethoxy)methoxy]ethyl]-N4-methyl-2-(phenylmethyl)butanediamide (ACI)
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 185 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 23
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,120
Experimental & physicochemical properties
LogP2.21
Physicochemical properties
- FDA UNII
- 4 DEV5X6A19 · 4DEV5X6A19
Chemistry & industry
Applications
UsesA-65317 is a primate-selective renin dipeptide inhibitor (IC50 of 0.37 nM) with long hypotensive response[1][2].
Suppliers3 total
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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