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

• ChemBase ID: 162063
• Molecular Formular: C27H50N8O4S2
• Molecular Mass: 614.8671
• Monoisotopic Mass: 614.33964412
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCCCNC(=O)[C@H](CCCNC(=S)N)N
• Canonical SMILES: O=C(NCCCCCNC(=O)[C@H](CCCNC(=S)N)N)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C27H50N8O4S2/c28-19(10-9-17-33-26(29)40)25(38)32-16-8-2-7-15-31-22(36)12-3-1-6-14-30-23(37)13-5-4-11-21-24-20(18-41-21)34-27(39)35-24/h19-21,24H,1-18,28H2,(H,30,37)(H,31,36)(H,32,38)(H3,29,33,40)(H2,34,35,39)/t19-,20-,21-,24-/m0/s1
• InChIKey: GIJQEPFARCQTRP-CIEVZJJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-{5-[(2S)-2-amino-5-(carbamothioylamino)pentanamido]pentyl}hexanamide
• IUPAC Traditional name: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-{5-[(2S)-2-amino-5-(carbamothioylamino)pentanamido]pentyl}hexanamide
• Synonyms: N-(6-Biotinamidohexanoyl)-N'-D-thiocitrullinyl-pentamethylenediamine

Database IDs

• PubChem SID: 162256198
• PubChem CID: 71313973

CALCULATED PROPERTIES

• Acid pKa: 13.470653
• H Acceptors: 5
• H Donor: 8
• LogD (pH = 5.5): -2.959689
• LogD (pH = 7.4): -1.2764163
• Log P: -0.4672253
• Molar Refractivity: 166.4105 cm^3
• Polarizability: 65.30927 Å^3
• Polar Surface Area: 192.5 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B390300

Biotin-dye conjugates for the HPLC assay.