5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-[3-phenyl-2-(pyrrolidin-2-ylformamido)propanamido]pentanamide hydrochloride

• ChemBase ID: 133193
• Molecular Formular: C30H38ClN7O5
• Molecular Mass: 612.11962
• Monoisotopic Mass: 611.26229503
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1.Cl
• Canonical SMILES: NC(=N)NCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1.Cl
• InChI: InChI=1S/C30H37N7O5.ClH/c1-18-15-26(38)42-25-17-20(11-12-21(18)25)35-28(40)23(10-6-14-34-30(31)32)36-29(41)24(16-19-7-3-2-4-8-19)37-27(39)22-9-5-13-33-22;/h2-4,7-8,11-12,15,17,22-24,33H,5-6,9-10,13-14,16H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H4,31,32,34);1H
• InChIKey: QYFPUTDFLKFOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-[3-phenyl-2-(pyrrolidin-2-ylformamido)propanamido]pentanamide hydrochloride
• IUPAC Traditional name: 5-carbamimidamido-N-(4-methyl-2-oxochromen-7-yl)-2-[3-phenyl-2-(pyrrolidin-2-ylformamido)propanamido]pentanamide hydrochloride
• Synonyms: Pro-Phe-Arg-7-amido-4-methylcoumarin

Database IDs

• CAS Number: 65147-21-9
• MDL Number: MFCD00038452
• PubChem SID: 162227470; 24899025
• PubChem CID: 16219913

CALCULATED PROPERTIES

• Acid pKa: 12.107031
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -4.468716
• LogD (pH = 7.4): -3.3693357
• Log P: 0.6557583
• Molar Refractivity: 168.7538 cm^3
• Polarizability: 60.359215 Å^3
• Polar Surface Area: 187.53 Å^2
• Rotatable Bonds: 12
• 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

• Purity: ≥95%
• Compostion: Peptide content, ≥65%

DETAILS

Sigma Aldrich - P9273

Substrates
A fluorogenic substrate for pancreatic and urinary kallikreins.