RefMet Compound Details

MW structure	67781 (View MW Metabolite Database details)
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
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)
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
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
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Oligopeptides
Pubchem CID	60594
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)