5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}ethyl)pentanamide

• ChemBase ID: 162124
• Molecular Formular: C16H28N4O5S3
• Molecular Mass: 452.61232
• Monoisotopic Mass: 452.12218302
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCC(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(NCCC(=O)NCCSS(=O)(=O)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H28N4O5S3/c1-28(24,25)27-9-8-18-14(22)6-7-17-13(21)5-3-2-4-12-15-11(10-26-12)19-16(23)20-15/h11-12,15H,2-10H2,1H3,(H,17,21)(H,18,22)(H2,19,20,23)/t11-,12-,15-/m0/s1
• InChIKey: XEKYBORSQFKGOW-HUBLWGQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}ethyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}ethyl)pentanamide
• Synonyms: N-Biotinyl Propionylaminoethyl Methanethiosulfate

Database IDs

• PubChem SID: 162256259
• PubChem CID: 71314011

CALCULATED PROPERTIES

• Acid pKa: 13.478627
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6198094
• LogD (pH = 7.4): -1.6198089
• Log P: -1.6198086
• Molar Refractivity: 109.9268 cm^3
• Polarizability: 44.036346 Å^3
• Polar Surface Area: 133.47 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B397000

A derivative of Biotinyl used to generate biotinylated proteins.