N-[3-(17-amino-1-hydroxy-1,5,9,14-tetraazaheptadecan-1-yl)propyl]-2-(1H-indol-3-yl)acetamide

• ChemBase ID: 125649
• Molecular Formular: C26H47N7O2
• Molecular Mass: 489.69708
• Monoisotopic Mass: 489.37912378
• SMILES: O=C(NCCCN(O)CCCNCCCNCCCCNCCCN)Cc1c2ccccc2[nH]c1
• Canonical SMILES: NCCCNCCCCNCCCNCCCN(CCCNC(=O)Cc1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C26H47N7O2/c27-11-5-14-28-12-3-4-13-29-15-6-16-30-17-7-19-33(35)20-8-18-31-26(34)21-23-22-32-25-10-2-1-9-24(23)25/h1-2,9-10,22,28-30,32,35H,3-8,11-21,27H2,(H,31,34)
• InChIKey: LIURIBSBVUMOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(17-amino-1-hydroxy-1,5,9,14-tetraazaheptadecan-1-yl)propyl]-2-(1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[3-(17-amino-1-hydroxy-1,5,9,14-tetraazaheptadecan-1-yl)propyl]-2-(1H-indol-3-yl)acetamide
• Synonyms: Agatoxin 489; AG 489

Database IDs

• CAS Number: 128549-96-2
• PubChem SID: 162219999
• PubChem CID: 131007
• Chemspider ID: 115840
• Wikipedia Title: AG_489

CALCULATED PROPERTIES

• Acid pKa: 15.336646
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -12.655771
• LogD (pH = 7.4): -8.944669
• Log P: -0.6927943
• Molar Refractivity: 144.7546 cm^3
• Polarizability: 58.170383 Å^3
• Polar Surface Area: 130.47 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false