5-carbamimidamido-2-({1-[2-(methylamino)acetyl]pyrrolidin-2-yl}formamido)-N-(4-nitrophenyl)pentanamide hydrochloride

• ChemBase ID: 104611
• Molecular Formular: C20H31ClN8O5
• Molecular Mass: 498.96374
• Monoisotopic Mass: 498.21059381
• SMILES: Cl.CNCC(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CNCC(=O)N1CCCC1C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N.Cl
• InChI: InChI=1S/C20H30N8O5.ClH/c1-23-12-17(29)27-11-3-5-16(27)19(31)26-15(4-2-10-24-20(21)22)18(30)25-13-6-8-14(9-7-13)28(32)33;/h6-9,15-16,23H,2-5,10-12H2,1H3,(H,25,30)(H,26,31)(H4,21,22,24);1H
• InChIKey: KMSNYOSWLIQVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-({1-[2-(methylamino)acetyl]pyrrolidin-2-yl}formamido)-N-(4-nitrophenyl)pentanamide hydrochloride
• IUPAC Traditional name: 5-carbamimidamido-2-({1-[2-(methylamino)acetyl]pyrrolidin-2-yl}formamido)-N-(4-nitrophenyl)pentanamide hydrochloride
• Synonyms: SAR-PRO-ARG p-NITROANILIDE; Sar-Pro-Arg p-nitroanilide dihydrochloride

Database IDs

• CAS Number: 75241-23-5
• MDL Number: MFCD00058168
• PubChem SID: 24899823; 162091906
• PubChem CID: 16219988

CALCULATED PROPERTIES

• Acid pKa: 12.148278
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -6.2788434
• LogD (pH = 7.4): -4.6040583
• Log P: -1.4758646
• Molar Refractivity: 132.0897 cm^3
• Polarizability: 45.52273 Å^3
• Polar Surface Area: 198.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Quality Level: PREMIUM

DETAILS

MP Biomedicals - 02156586

Dihydrochloride
A chromogenic substrate for thrombin.

Sigma Aldrich - S9009

Substrates
Chromogenic substrate for thrombin.

REFERENCES

• Duncan, A., et al., Clin. Chem., 31: 853, (1985).