N-(2-{[2-hydroxy-3-(naphthalen-1-yloxy)propyl]amino}ethyl)-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide

• ChemBase ID: 155371
• Molecular Formular: C25H34N4O4S
• Molecular Mass: 486.62686
• Monoisotopic Mass: 486.23007659
• SMILES: c1ccc2c(c1)cccc2OCC(CNCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)O
• Canonical SMILES: OC(COc1cccc2c1cccc2)CNCCNC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C25H34N4O4S/c30-18(15-33-21-9-5-7-17-6-1-2-8-19(17)21)14-26-12-13-27-23(31)11-4-3-10-22-24-20(16-34-22)28-25(32)29-24/h1-2,5-9,18,20,22,24,26,30H,3-4,10-16H2,(H,27,31)(H2,28,29,32)
• InChIKey: PMLCWCLNAKFIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-hydroxy-3-(naphthalen-1-yloxy)propyl]amino}ethyl)-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide
• IUPAC Traditional name: N-(2-{[2-hydroxy-3-(naphthalen-1-yloxy)propyl]amino}ethyl)-5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamide
• Synonyms: BPA; [±]-N-(2-Hydroxy-3-[1-naphthyloxy]propyl)-N′-biotinylethylenediamine; Biotin-propranolol analog; [±]-N-(2-羟基-3-[1-萘氧基]丙基)-N′-生物素基乙二胺; 生物素-普萘洛尔类似物

Database IDs

• CAS Number: 69079-54-5
• PubChem SID: 162249509
• PubChem CID: 3986857

CALCULATED PROPERTIES

• Acid pKa: 13.39355
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -1.5903279
• LogD (pH = 7.4): -0.02780452
• Log P: 1.3749452
• Molar Refractivity: 132.4591 cm^3
• Polarizability: 53.43618 Å^3
• Polar Surface Area: 111.72 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~90% (TLC)
• Empirical Formula (Hill Notation): C25H34N4O4S

DETAILS

Sigma Aldrich - B5636

Analysis Note
Inhibitor activity not determined by Sigma
Quality
.