Enalkiren

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Hybrid peptides

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 2.47 ALOGPS
logS -4.7 ALOGPS
Water Solubility 1.22e-02 g/l ALOGPS
logP 1.75 ChemAxon
IUPAC Name 3-amino-N-[(1S)-1-{[(1S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide ChemAxon
Traditional IUPAC Name enalkiren ChemAxon
Molecular Weight 656.8557 ChemAxon
Monoisotopic Weight 656.426133554 ChemAxon
SMILES COC1=CC=C(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)C=C1 ChemAxon
Molecular Formula C35H56N6O6 ChemAxon
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-,29-,30-,32+/m0/s1 ChemAxon
InChIKey InChIKey=KQXVERRYBYGQJZ-WRPDIKACSA-N ChemAxon
Polar Surface Area (PSA) 191.69 ChemAxon
Refractivity 180.16 ChemAxon
Polarizability 72.65 ChemAxon
Rotatable Bond Count 18 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 7 ChemAxon
pKa (strongest acidic) 12.03 ChemAxon
pKa (strongest basic) 9.58 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Renin : in Human