5-[(3aR,4R,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(17-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-3,6,9,12,15-pentaoxaheptadecan-1-yl)pentanamide

• ChemBase ID: 162187
• Molecular Formular: C32H56N6O9S2
• Molecular Mass: 732.95184
• Monoisotopic Mass: 732.3550194
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12
• Canonical SMILES: O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@@H]2[C@H]1NC(=O)N2
• InChI: InChI=1S/C32H56N6O9S2/c39-27(7-3-1-5-25-29-23(21-48-25)35-31(41)37-29)33-9-11-43-13-15-45-17-19-47-20-18-46-16-14-44-12-10-34-28(40)8-4-2-6-26-30-24(22-49-26)36-32(42)38-30/h23-26,29-30H,1-22H2,(H,33,39)(H,34,40)(H2,35,37,41)(H2,36,38,42)/t23-,24+,25-,26+,29-,30+
• InChIKey: OZHZGMBTSAUCAR-PLZLTHRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,4R,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(17-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-3,6,9,12,15-pentaoxaheptadecan-1-yl)pentanamide
• IUPAC Traditional name: 5-[(3aR,4R,6aS)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(17-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-3,6,9,12,15-pentaoxaheptadecan-1-yl)pentanamide
• Synonyms: (3aS,3'aS,4S,4'S,6aR,6'aR)-N,N'-(3,6,9,12,15-Pentaoxaheptadecane-1,17-diyl)bis[hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide; (+)-Biotin-PEG-6-(+)-Biotin; 1,17-Bisbiotinylamino-3,6,9,12,15-pentaoxaheptadecane (>90%)

Database IDs

• CAS Number: 440680-87-5
• PubChem SID: 162256322
• PubChem CID: 71314035

CALCULATED PROPERTIES

• Acid pKa: 13.189706
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.9340896
• LogD (pH = 7.4): -0.93408895
• Log P: -0.9340883
• Molar Refractivity: 186.7881 cm^3
• Polarizability: 73.64151 Å^3
• Polar Surface Area: 186.61 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 108-110°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B412500

A biotinylated cross-linking reagent.