4-(2-{3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanamido}-2-[(3-carboxypropyl)carbamoyl]acetamido)butanoic acid

• ChemBase ID: 162083
• Molecular Formular: C26H42N6O9S3
• Molecular Mass: 678.84148
• Monoisotopic Mass: 678.21753995
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCSSCCC(=O)NC(C(=O)NCCCC(=O)O)C(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCSSCCC(=O)NC(C(=O)NCCCC(=O)O)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C26H42N6O9S3/c33-18(6-2-1-5-17-22-16(15-42-17)30-26(41)32-22)27-12-14-44-43-13-9-19(34)31-23(24(39)28-10-3-7-20(35)36)25(40)29-11-4-8-21(37)38/h16-17,22-23H,1-15H2,(H,27,33)(H,28,39)(H,29,40)(H,31,34)(H,35,36)(H,37,38)(H2,30,32,41)/t16-,17-,22-/m0/s1
• InChIKey: KDGXSMHQQNUTBY-HOIFWPIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanamido}-2-[(3-carboxypropyl)carbamoyl]acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanamido}-2-[(3-carboxypropyl)carbamoyl]acetamido)butanoic acid
• Synonyms: [Biotinylamidoethyl]-dithiomethylenemalonic Acid Bis(4-aminobutyric Acid)

Database IDs

• PubChem SID: 162256218
• PubChem CID: 71313987

CALCULATED PROPERTIES

• Acid pKa: 3.562126
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -5.203196
• LogD (pH = 7.4): -8.385199
• Log P: -1.9206499
• Molar Refractivity: 166.0862 cm^3
• Polarizability: 64.91209 Å^3
• Polar Surface Area: 232.13 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B394200

A cleavable biotin crosslinker.