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

• ChemBase ID: 162108
• Molecular Formular: C21H38N4O4S
• Molecular Mass: 442.61582
• Monoisotopic Mass: 442.26137672
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H38N4O4S/c1-21(2,3)29-20(28)23-13-9-5-4-8-12-22-17(26)11-7-6-10-16-18-15(14-30-16)24-19(27)25-18/h15-16,18H,4-14H2,1-3H3,(H,22,26)(H,23,28)(H2,24,25,27)/t15-,16-,18-/m0/s1
• InChIKey: SVLNCGHFZLQFOA-BQFCYCMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexyl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexyl)carbamate
• Synonyms: (3aS,4S,6aR)-N-{6-[(1,1-Dimethylethoxy)carbonyl]aminohexyl}hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide; N-Biotinyl-N'-Boc-1,6-hexanediamine

Database IDs

• CAS Number: 153162-70-0
• PubChem SID: 162256243
• PubChem CID: 11004741

CALCULATED PROPERTIES

• Acid pKa: 13.490005
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.8977288
• LogD (pH = 7.4): 1.8977301
• Log P: 1.8977305
• Molar Refractivity: 118.3046 cm^3
• Polarizability: 46.515575 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid