5-carbamimidamido-2-(phenylformamido)pentanamide hydrochloride

• ChemBase ID: 102081
• Molecular Formular: C13H20ClN5O2
• Molecular Mass: 313.7832
• Monoisotopic Mass: 313.13055259
• SMILES: Cl.NC(=N)NCCCC(NC(=O)c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)C(NC(=O)c1ccccc1)CCCNC(=N)N.Cl
• InChI: InChI=1S/C13H19N5O2.ClH/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9;/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17);1H
• InChIKey: PYZACNCNNFUUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-(phenylformamido)pentanamide hydrochloride
• IUPAC Traditional name: 5-carbamimidamido-2-(phenylformamido)pentanamide hydrochloride
• Synonyms: BAA; Nardis Reagent; Bz-Arg-NH2; α-N-BENZOYL-L-ARGININAMIDE HYDROCHLORIDE

Database IDs

• CAS Number: 965-03-7
• PubChem SID: 162088365
• PubChem CID: 17381687

CALCULATED PROPERTIES

• Acid pKa: 14.981926
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.0383017
• LogD (pH = 7.4): -3.0359206
• Log P: -0.622873
• Molar Refractivity: 85.8596 cm^3
• Polarizability: 28.453653 Å^3
• Polar Surface Area: 134.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100087

Hydrochloride
Enzyme substrate for papain.

REFERENCES

• J. Amer. Chem. Soc. , 87 : 2728, (1965).