N-(1-{[4-({3-[(3-aminopropyl)amino]propyl}amino)butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)butanamide

• ChemBase ID: 128938
• Molecular Formular: C23H41N5O3
• Molecular Mass: 435.60334
• Monoisotopic Mass: 435.3209402
• SMILES: CCCC(=O)NC(Cc1ccc(cc1)O)C(=O)NCCCCNCCCNCCCN
• Canonical SMILES: NCCCNCCCNCCCCNC(=O)C(Cc1ccc(cc1)O)NC(=O)CCC
• InChI: InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)
• InChIKey: VRQNABCCOFCGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-({3-[(3-aminopropyl)amino]propyl}amino)butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)butanamide
• IUPAC Traditional name: philanthotoxin
• Synonyms: Philanthotoxin

Database IDs

• CAS Number: 77108-00-0
• PubChem SID: 162223240
• PubChem CID: 180211; 115201
• CHEMBL: 1160514
• Wikipedia Title: Philanthotoxin

CALCULATED PROPERTIES

• Acid pKa: 9.289156
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -7.7672243
• LogD (pH = 7.4): -5.0123677
• Log P: -0.9445782
• Molar Refractivity: 125.1272 cm^3
• Polarizability: 49.234535 Å^3
• Polar Surface Area: 128.51 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false