benzyl ethyl (9-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}nonyl)phosphonate

• ChemBase ID: 161780
• Molecular Formular: C34H57N4O6PS
• Molecular Mass: 680.878341
• Monoisotopic Mass: 680.37364319
• SMILES: C12C(CSC1CCCCC(=O)NCCCCCNC(=O)CCCCCCCCCP(=O)(OCC)OCc1ccccc1)NC(=O)N2
• Canonical SMILES: CCOP(=O)(OCc1ccccc1)CCCCCCCCCC(=O)NCCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C34H57N4O6PS/c1-2-43-45(42,44-26-28-18-10-8-11-19-28)25-17-7-5-3-4-6-12-21-31(39)35-23-15-9-16-24-36-32(40)22-14-13-20-30-33-29(27-46-30)37-34(41)38-33/h8,10-11,18-19,29-30,33H,2-7,9,12-17,20-27H2,1H3,(H,35,39)(H,36,40)(H2,37,38,41)
• InChIKey: VNKSWNXKCSPUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl ethyl (9-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}nonyl)phosphonate
• IUPAC Traditional name: benzyl ethyl 9-{[5-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}nonylphosphonate
• Synonyms: P-[10-[[5-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]pentyl]amino]-10-oxodecyl]phosphonic Acid Benzyl Ethyl Diester; 10-Benzyloxyethoxyphosphinyl-N-biotinamidopentyldecanamide

Database IDs

• PubChem SID: 162255915
• PubChem CID: 71313889

CALCULATED PROPERTIES

• Acid pKa: 13.491619
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 4.508376
• LogD (pH = 7.4): 4.508379
• Log P: 4.5083795
• Molar Refractivity: 184.4033 cm^3
• Polarizability: 72.95072 Å^3
• Polar Surface Area: 134.86 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Foam

DETAILS

Toronto Research Chemicals - B286315

FP-Biotin intermediate.