5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-({[3-(2-{2-[3-amino(1,1,2,2-2H4)propoxy]ethoxy}ethoxy)(2,2,3,3-2H4)propyl]carbamoyl}methyl)-N-methylpentanamide

• ChemBase ID: 160531
• Molecular Formular: C23H43N5O6S
• Molecular Mass: 517.68242
• Monoisotopic Mass: 517.29340512
• SMILES: N1[C@@H]2[C@H](NC1=O)[C@@H](SC2)CCCCC(=O)N(CC(=O)NCCCOCCOCCOCCCN)C
• Canonical SMILES: NCCCOCCOCCOCCCNC(=O)CN(C(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C
• InChI: InChI=1S/C23H43N5O6S/c1-28(21(30)7-3-2-6-19-22-18(17-35-19)26-23(31)27-22)16-20(29)25-9-5-11-33-13-15-34-14-12-32-10-4-8-24/h18-19,22H,2-17,24H2,1H3,(H,25,29)(H2,26,27,31)/t18-,19-,22-/m0/s1
• InChIKey: OCPLNHULTOXKFM-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-({[3-(2-{2-[3-amino(1,1,2,2-^2H₄)propoxy]ethoxy}ethoxy)(2,2,3,3-^2H₄)propyl]carbamoyl}methyl)-N-methylpentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-({[3-(2-{2-[3-amino(1,1,2,2-^2H₄)propoxy]ethoxy}ethoxy)(2,2,3,3-^2H₄)propyl]carbamoyl}methyl)-N-methylpentanamide
• Synonyms: (3aS,4S,6aR)-N-(16-Amino-2-oxo-7,10,13-trioxa-3-azahexadec-1-yl)hexahydro-N-methyl-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide; 13-Amino-4,7,10-trioxatridecanyl-2,2',3,3',11,11',12,12'-d8)-N-methyl-N-biotinylglycinamide

Database IDs

• PubChem SID: 162254666
• PubChem CID: 46780366

CALCULATED PROPERTIES

• LogD (pH = 5.5): -4.9859004
• LogD (pH = 7.4): -4.5238185
• Log P: -1.9634409
• Molar Refractivity: 135.2811 cm^3
• Polarizability: 53.161144 Å^3
• Polar Surface Area: 144.25 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false
• Acid pKa: 13.4573965
• H Acceptors: 7
• H Donor: 4

DETAILS

Toronto Research Chemicals - A631852

Streptavidin in antibody pretargeting: evaluation of methods for decreasing localization of Streptavidin to kidney while retaining its tumor binding capacity.

REFERENCES

• Hnatowich, D., et al.: J. Nucl. Med., 1987, 28, 1294, Sung, C., et al.: Cancer Res., 54, 2166 (1994)
• Hashmi, M., et al.: Drug Metab. Dispos., 23, 1362 (1994)
• Pimm, M., et al.: Nucl. Med. Commun., 9, 931 (1994)
• Alvarez-Diez, T., et al.: Nucl. Med. Biol.