5-[(3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-{[(2R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl}pentanamide

• ChemBase ID: 162101
• Molecular Formular: C21H31N5O2S
• Molecular Mass: 417.56814
• Monoisotopic Mass: 417.21984626
• SMILES: c1cncc(c1)[C@H]1C(CCN1C)CNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12
• Canonical SMILES: O=C(NCC1CCN([C@H]1c1cccnc1)C)CCCCC1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C21H31N5O2S/c1-26-10-8-15(20(26)14-5-4-9-22-11-14)12-23-18(27)7-3-2-6-17-19-16(13-29-17)24-21(28)25-19/h4-5,9,11,15-17,19-20H,2-3,6-8,10,12-13H2,1H3,(H,23,27)(H2,24,25,28)/t15?,16-,17?,19-,20-/m0/s1
• InChIKey: WTRHRWSKVHYWAT-FNBBUQMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-{[(2R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl}pentanamide
• IUPAC Traditional name: 5-[(3aS,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-{[(2R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl}pentanamide
• Synonyms: N-Biotinyl trans-3'-Aminomethylnicotine(Mixture of Diastereomers)

Database IDs

• PubChem SID: 162256236
• PubChem CID: 71313997

CALCULATED PROPERTIES

• Acid pKa: 13.491646
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4573977
• LogD (pH = 7.4): -0.6999529
• Log P: 0.3871198
• Molar Refractivity: 114.465 cm^3
• Polarizability: 44.858593 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B394935

A derivative of Biotinyl.