tert-butyl N-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamate

• ChemBase ID: 162549
• Molecular Formular: C17H30N4O4S
• Molecular Mass: 386.5095
• Monoisotopic Mass: 386.19877646
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NCCNC(=O)OC(C)(C)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H30N4O4S/c1-17(2,3)25-16(24)19-9-8-18-13(22)7-5-4-6-12-14-11(10-26-12)20-15(23)21-14/h11-12,14H,4-10H2,1-3H3,(H,18,22)(H,19,24)(H2,20,21,23)/t11-,12-,14-/m0/s1
• InChIKey: DEUNEHFEIXQVDG-OBJOEFQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamate
• Synonyms: N-[2-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-Boc-Biotinylethylenediamine

Database IDs

• CAS Number: 225797-46-6
• PubChem SID: 162256684
• PubChem CID: 29974565

CALCULATED PROPERTIES

• Acid pKa: 13.481037
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.43126994
• LogD (pH = 7.4): 0.43127036
• Log P: 0.4312707
• Molar Refractivity: 99.5926 cm^3
• Polarizability: 39.18724 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid

REFERENCES

• Eisenfuhr, A., et al.: Bioorg. Med. Chem., 11, 235 (2003)