(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide

• ChemBase ID: 106549
• Molecular Formular: C23H35N9O3
• Molecular Mass: 485.5825
• Monoisotopic Mass: 485.28628603
• SMILES: COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)cc2c1cccc2
• InChI: InChI=1S/C23H35N9O3/c1-35-19-13-15(12-14-6-2-3-7-16(14)19)31-21(34)18(9-5-11-30-23(27)28)32-20(33)17(24)8-4-10-29-22(25)26/h2-3,6-7,12-13,17-18H,4-5,8-11,24H2,1H3,(H,31,34)(H,32,33)(H4,25,26,29)(H4,27,28,30)/t17-,18-/m0/s1
• InChIKey: SYEDKPVXKRDNKP-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide
• IUPAC Traditional name: (2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide
• Synonyms: Arg-Arg-MNA; RR-MNA; Arg-Arg-4-Methoxy-2-Naphthylamine

Database IDs

• CAS Number: 42761-77-3
• PubChem SID: 162093003
• PubChem CID: 25108708

CALCULATED PROPERTIES

• Acid pKa: 12.609067
• H Acceptors: 10
• H Donor: 9
• LogD (pH = 5.5): -7.677002
• LogD (pH = 7.4): -5.9962583
• Log P: -1.2820245
• Molar Refractivity: 155.837 cm^3
• Polarizability: 52.38581 Å^3
• Polar Surface Area: 217.25 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false