RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139098
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	656.426134 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C35H56N6O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67781 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4) 36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,2 9-,30-,32+/m0/s1
InChIKey	KQXVERRYBYGQJZ-WRPDIKACSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)CC(C)(C)N)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Oligopeptides
Distribution of Enalkiren in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Enalkiren
External Links
Pubchem CID	60594
ChEBI ID	4787
KEGG ID	C07466
HMDB ID	HMDB0251784
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)