1-(2-amino-5-carbamimidamidopentanoyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide dihydrochloride

• ChemBase ID: 105889
• Molecular Formular: C17H27Cl2N7O4
• Molecular Mass: 464.34678
• Monoisotopic Mass: 463.15015774
• SMILES: Cl.Cl.NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC(=N)NCCCC(C(=O)N1CCCC1C(=O)Nc1ccc(cc1)[N+](=O)[O-])N.Cl.Cl
• InChI: InChI=1S/C17H25N7O4.2ClH/c18-13(3-1-9-21-17(19)20)16(26)23-10-2-4-14(23)15(25)22-11-5-7-12(8-6-11)24(27)28;;/h5-8,13-14H,1-4,9-10,18H2,(H,22,25)(H4,19,20,21);2*1H
• InChIKey: MURIXSBNBMDQMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-carbamimidamidopentanoyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide dihydrochloride
• IUPAC Traditional name: 1-(2-amino-5-carbamimidamidopentanoyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide dihydrochloride
• Synonyms: H-Arg-Pro-pNA; DIPEPTIDYL AMINOPEPTIDASE IV SUBSTRATE HYDROCHLORIDE

Database IDs

• CAS Number: 112898-06-3
• PubChem SID: 162087644
• PubChem CID: 44134683

CALCULATED PROPERTIES

• Acid pKa: 12.758196
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.991559
• LogD (pH = 7.4): -3.30995
• Log P: -0.7482984
• Molar Refractivity: 114.5116 cm^3
• Polarizability: 38.751637 Å^3
• Polar Surface Area: 183.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02194990

Dihydrochloride
Purity: >95%
Lyophilized

REFERENCES

• Hama, T., et al., Mol. Cell. Biochem. , 43 : 35 (1982).