Metabolomics Structure Database

 
MW REGNO: 67781
Common Name:ENALKIREN
Systematic Name:3-amino-N-[(1S)-2-[[(1S)-2-[[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]-3-methyl-butanamide
RefMet Name:Enalkiren
Synonyms:Enalquireno; Abbott-64662; Enalkirene [INN-French]; Enalkirenum [INN-Latin]; Enalquireno [INN-Spanish] [PubChem Synonyms]
Exact Mass:
656.4261 (neutral)    Calculate m/z:
Formula:C35H56N6O6
InChIKey:KQXVERRYBYGQJZ-WRPDIKACSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Hybrid peptides [C0002010]
SMILES:CC(C)C[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[n]c[nH]1)NC(=O)[C@@H](Cc1ccc(cc1)OC)NC(=O)CC(C)(C)N
Studies:Available studies (via RefMet name)

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References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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