2,6-diamino-N-{1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl}hexanamide hydrochloride

• ChemBase ID: 104263
• Molecular Formular: C20H29ClN4O3
• Molecular Mass: 408.92226
• Monoisotopic Mass: 408.19281849
• SMILES: Cl.COc1c2ccccc2cc(NC(=O)C(C)NC(=O)C(N)CCCCN)c1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)Nc1cc(OC)c2c(c1)cccc2)C)N.Cl
• InChI: InChI=1S/C20H28N4O3.ClH/c1-13(23-20(26)17(22)9-5-6-10-21)19(25)24-15-11-14-7-3-4-8-16(14)18(12-15)27-2;/h3-4,7-8,11-13,17H,5-6,9-10,21-22H2,1-2H3,(H,23,26)(H,24,25);1H
• InChIKey: VSJCNBHSKLAWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-N-{1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl}hexanamide hydrochloride
• IUPAC Traditional name: 2,6-diamino-N-{1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl}hexanamide hydrochloride
• Synonyms: LYS-ALA 4-METHOXY-β-NAPHTHYLAMIDE

Database IDs

• CAS Number: 118357-26-9
• PubChem SID: 162092759
• PubChem CID: 16219559

CALCULATED PROPERTIES

• Acid pKa: 12.490057
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.4978704
• LogD (pH = 7.4): -2.3946779
• Log P: 1.0189763
• Molar Refractivity: 106.2976 cm^3
• Polarizability: 42.38635 Å^3
• Polar Surface Area: 119.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02155282

Dihydrochloride