5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-{3-methyl-2-[3-phenyl-2-(phenylformamido)propanamido]butanamido}pentanamide hydrochloride

• ChemBase ID: 132342
• Molecular Formular: C38H46ClN7O5
• Molecular Mass: 716.26874
• Monoisotopic Mass: 715.32489529
• SMILES: CC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)Nc1cc2ccccc2c(c1)OC)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1.Cl
• Canonical SMILES: COc1cc(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)c2ccccc2)Cc2ccccc2)CCCNC(=N)N)cc2c1cccc2.Cl
• InChI: InChI=1S/C38H45N7O5.ClH/c1-24(2)33(45-36(48)31(21-25-13-6-4-7-14-25)44-34(46)26-15-8-5-9-16-26)37(49)43-30(19-12-20-41-38(39)40)35(47)42-28-22-27-17-10-11-18-29(27)32(23-28)50-3;/h4-11,13-18,22-24,30-31,33H,12,19-21H2,1-3H3,(H,42,47)(H,43,49)(H,44,46)(H,45,48)(H4,39,40,41);1H
• InChIKey: ODZDNRFJAYKHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-{3-methyl-2-[3-phenyl-2-(phenylformamido)propanamido]butanamido}pentanamide hydrochloride
• IUPAC Traditional name: 5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-{3-methyl-2-[3-phenyl-2-(phenylformamido)propanamido]butanamido}pentanamide hydrochloride
• Synonyms: N-Benzoyl-Phe-Val-Arg 4-methoxy-β-naphthylamide hydrochloride

Database IDs

• CAS Number: 102029-41-4
• MDL Number: MFCD00038924
• PubChem SID: 162226619; 24891574
• PubChem CID: 16219004

CALCULATED PROPERTIES

• Acid pKa: 12.149121
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): 1.5055628
• LogD (pH = 7.4): 1.5103259
• Log P: 3.4782314
• Molar Refractivity: 203.4375 cm^3
• Polarizability: 74.76484 Å^3
• Polar Surface Area: 187.53 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - B1260

Substrates
Substrate for thrombin.