2-(2-amino-3-phenylpropanamido)-5-carbamimidamido-N-(naphthalen-2-yl)pentanamide hydrochloride

• ChemBase ID: 104491
• Molecular Formular: C25H31ClN6O2
• Molecular Mass: 483.00564
• Monoisotopic Mass: 482.21970194
• SMILES: Cl.NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2ccccc2c1
• Canonical SMILES: NC(=N)NCCCC(C(=O)Nc1ccc2c(c1)cccc2)NC(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C25H30N6O2.ClH/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20;/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29);1H
• InChIKey: ZMTAZQYLEGNUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-phenylpropanamido)-5-carbamimidamido-N-(naphthalen-2-yl)pentanamide hydrochloride
• IUPAC Traditional name: 2-(2-amino-3-phenylpropanamido)-5-carbamimidamido-N-(naphthalen-2-yl)pentanamide hydrochloride
• Synonyms: Phe-Arg β-naphthylamide dihydrochloride; PHE-ARG β-NAPHTHYLAMIDE

Database IDs

• CAS Number: 100929-99-5
• MDL Number: MFCD00058046
• PubChem SID: 162091072; 24898508
• PubChem CID: 16219857

CALCULATED PROPERTIES

• Acid pKa: 12.674601
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -2.4864256
• LogD (pH = 7.4): -0.81978536
• Log P: 1.7257187
• Molar Refractivity: 140.567 cm^3
• Polarizability: 50.941288 Å^3
• Polar Surface Area: 146.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C25H30N6O2 · 2HCl

DETAILS

MP Biomedicals - 02156128

Dihydrochloride

Sigma Aldrich - P4157

Substrates
Substrate for dipeptidyl aminopeptidase I (cathepsin C).