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

• ChemBase ID: 3215
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: C(=O)(CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1
• InChIKey: PORZMUYPQKOFQY-YDHLFZDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(4-nitrophenyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(4-nitrophenyl)pentanamide
• Synonyms: Biotinyl P-Nitroaniline

Database IDs

• PubChem SID: 46507546; 160966658
• PubChem CID: 446236

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.068822
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6937097
• LogD (pH = 7.4): 1.6937089
• Log P: 1.6937097
• Molar Refractivity: 95.6529 cm^3
• Polarizability: 35.842285 Å^3
• Polar Surface Area: 116.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.7
• LOG S: -4.1
• Solubility (Water): 2.86e-02 g/l

DETAILS

DrugBank - DB03549

Drug information: experimental