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

• ChemBase ID: 168371
• Molecular Formular: C27H51N4O6PS
• Molecular Mass: 590.755801
• Monoisotopic Mass: 590.326693
• SMILES: C12C(CSC1CCCCC(=O)NCCCCCNC(=O)CCCCCCCCCP(=O)(OCC)O)NC(=O)N2
• Canonical SMILES: CCOP(=O)(CCCCCCCCCC(=O)NCCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)O
• InChI: InChI=1S/C27H51N4O6PS/c1-2-37-38(35,36)20-14-7-5-3-4-6-9-16-24(32)28-18-12-8-13-19-29-25(33)17-11-10-15-23-26-22(21-39-23)30-27(34)31-26/h22-23,26H,2-21H2,1H3,(H,28,32)(H,29,33)(H,35,36)(H2,30,31,34)
• InChIKey: LATYBRBTXVRWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethoxy(9-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}nonyl)phosphinic acid
• IUPAC Traditional name: ethoxy(9-{[5-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}nonyl)phosphinic acid
• 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 Ethyl Ester; 10-Ethoxyphosphinyl-N-biotinamidopentyldecanamide

Database IDs

• PubChem SID: 162262503
• PubChem CID: 71316531

CALCULATED PROPERTIES

• Acid pKa: 1.9448472
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.04772802
• LogD (pH = 7.4): -0.07048539
• Log P: 2.09069
• Molar Refractivity: 155.3084 cm^3
• Polarizability: 61.32229 Å^3
• Polar Surface Area: 145.86 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - E892780

FP-Biotin intermediate.