benzyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase ID: 106624
• Molecular Formular: C29H33N7O6
• Molecular Mass: 575.61562
• Monoisotopic Mass: 575.24923181
• SMILES: NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H33N7O6/c30-28(31)32-17-7-12-24(26(37)33-22-13-15-23(16-14-22)36(40)41)34-27(38)25(18-20-8-3-1-4-9-20)35-29(39)42-19-21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,33,37)(H,34,38)(H,35,39)(H4,30,31,32)/t24-,25-/m0/s1
• InChIKey: SNRRZRWIWHSYLU-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}-2-phenylethyl]carbamate
• Synonyms: Z-Phe-Arg-PNA;HCL; Z-FR-PNA;HCL; Z-Phe-Arg-PNA,HCL

Database IDs

• PubChem SID: 162105555
• PubChem CID: 25108781

CALCULATED PROPERTIES

• Acid pKa: 12.158521
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 0.7523554
• LogD (pH = 7.4): 0.7571449
• Log P: 2.7353454
• Molar Refractivity: 167.1215 cm^3
• Polarizability: 58.990513 Å^3
• Polar Surface Area: 204.25 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false