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

• ChemBase ID: 3076
• Molecular Formular: C35H56N6O6
• Molecular Mass: 656.85574
• Monoisotopic Mass: 656.42613354
• SMILES: COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)Cc1cnc[nH]1)NC(=O)CC(N)(C)C
• 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
• InChIKey: KQXVERRYBYGQJZ-WRPDIKACSA-N

NAMES AND DATABASE IDS

Names

• 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
• IUPAC Traditional name: enalquireno
• Brand Name: ENALKIREN
• Synonyms: Enalkiren

Database IDs

• CAS Number: 113082-98-7
• PubChem SID: 160966520; 46505948
• PubChem CID: 60594

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.03207
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -1.773966
• LogD (pH = 7.4): -0.4403532
• Log P: 1.7491089
• Molar Refractivity: 180.1578 cm^3
• Polarizability: 70.978836 Å^3
• Polar Surface Area: 191.69 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.47
• LOG S: -4.73
• Solubility (Water): 1.22e-02 g/l

DETAILS

DrugBank - DB03395

Drug information: experimental