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

• ChemBase ID: 94632
• Molecular Formular: C22H27F5N4O4S
• Molecular Mass: 538.531196
• Monoisotopic Mass: 538.16731746
• SMILES: S1C[C@@H]2[C@@H]([C@@H]1CCCCC(=O)NCCCCCNC(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)N2
• Canonical SMILES: O=C(NCCCCCNC(=O)Oc1c(F)c(F)c(c(c1F)F)F)CCCC[C@@H]1SC[C@@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C22H27F5N4O4S/c23-14-15(24)17(26)20(18(27)16(14)25)35-22(34)29-9-5-1-4-8-28-13(32)7-3-2-6-12-19-11(10-36-12)30-21(33)31-19/h11-12,19H,1-10H2,(H,28,32)(H,29,34)(H2,30,31,33)/t11-,12+,19+/m1/s1
• InChIKey: BRXSRNRJMWXSCA-UFYHVXEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl N-(5-{5-[(3aS,4S,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}pentyl)carbamate
• IUPAC Traditional name: pentafluorophenyl N-(5-{5-[(3aS,4S,6aS)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}pentyl)carbamate
• Synonyms: Pentafluorophenyl Biotinamidopentanoate

Database IDs

• MDL Number: MFCD08458061
• PubChem SID: 162081286
• PubChem CID: 71299608

CALCULATED PROPERTIES

• Acid pKa: 13.457661
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.7706685
• LogD (pH = 7.4): 2.77067
• Log P: 2.7706702
• Molar Refractivity: 120.7576 cm^3
• Polarizability: 45.774223 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant