2,5-dioxopyrrolidin-1-yl (2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 162548
• Molecular Formular: C31H50N6O9S
• Molecular Mass: 682.8285
• Monoisotopic Mass: 682.33599821
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NCCCC[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C31H50N6O9S/c1-31(2,3)45-30(44)35-20(28(42)46-37-25(40)15-16-26(37)41)11-8-10-18-33-23(38)13-5-4-9-17-32-24(39)14-7-6-12-22-27-21(19-47-22)34-29(43)36-27/h20-22,27H,4-19H2,1-3H3,(H,32,39)(H,33,38)(H,35,44)(H2,34,36,43)/t20-,21-,22-,27-/m0/s1
• InChIKey: FIYZGAUPFFOJCA-LFYAFONDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(tert-butoxycarbonyl)amino]hexanoate
• Synonyms: [3aS-[3aα,4β(R*),6aα]]-1-[[(2,5-Dioxo-1-pyrrolidinyl)oxy]carbonyl]-5-[[6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]-1-oxohexyl]amino]pentyl]-carbamic acid 1,1-Dimethylethyl Ester; N2-t-Boc-N6-(biotinamido-6-N-caproylamido)lysine N-Hydroxysuccinimide Ester

Database IDs

• CAS Number: 102910-27-0
• PubChem SID: 162256683
• PubChem CID: 71314153

CALCULATED PROPERTIES

• Acid pKa: 13.00993
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.8222115
• LogD (pH = 7.4): 0.82221377
• Log P: 0.8222148
• Molar Refractivity: 171.5472 cm^3
• Polarizability: 67.63435 Å^3
• Polar Surface Area: 201.34 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B642770

A biotinylated derivatives of angiotensin II receptor.

REFERENCES

• Finn, F. M., et al.: Yale J. Biol. Med., 58, 597 (1985)