3-(2-{[1-(3-{[1,3-bis({[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy})propan-2-yl]carbamoyl}phenyl)-1,4,7,10-tetraoxadodecan-12-yl]carbamoyl}-2-(3-{[2-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]disulfanyl}propanamido)acetamido)propanoic acid

• ChemBase ID: 162087
• Molecular Formular: C51H81N7O24S3
• Molecular Mass: 1272.41634
• Monoisotopic Mass: 1271.44950951
• SMILES: C12CSC(C1NC(=O)N2)CCCCC(=O)NCCSSCCC(=O)NC(C(=O)NCCOCCOCCOCCOc1cc(ccc1)C(=O)NC(CO[C@H]1[C@@H](C([C@H](OC1CO)O)O)O)CO[C@H]1[C@@H](C([C@H](OC1CO)O)O)O)C(=O)NCCC(=O)O
• Canonical SMILES: OCC1O[C@H](O)C([C@H]([C@@H]1OCC(NC(=O)c1cccc(c1)OCCOCCOCCOCCNC(=O)C(C(=O)NCCC(=O)O)NC(=O)CCSSCCNC(=O)CCCCC1SCC2C1NC(=O)N2)CO[C@@H]1C(CO)O[C@@H](C([C@H]1O)O)O)O)O
• InChI: InChI=1S/C51H81N7O24S3/c59-23-32-44(40(65)42(67)49(72)81-32)79-25-29(26-80-45-33(24-60)82-50(73)43(68)41(45)66)55-46(69)28-4-3-5-30(22-28)78-19-18-77-17-16-76-15-14-75-13-11-54-48(71)39(47(70)53-10-8-37(63)64)57-36(62)9-20-84-85-21-12-52-35(61)7-2-1-6-34-38-31(27-83-34)56-51(74)58-38/h3-5,22,29,31-34,38-45,49-50,59-60,65-68,72-73H,1-2,6-21,23-27H2,(H,52,61)(H,53,70)(H,54,71)(H,55,69)(H,57,62)(H,63,64)(H2,56,58,74)/t29?,31?,32?,33?,34?,38?,39?,40-,41-,42?,43?,44-,45-,49+,50+/m1/s1
• InChIKey: YYWKNLXSVCJTAT-SYRBSBGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[1-(3-{[1,3-bis({[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy})propan-2-yl]carbamoyl}phenyl)-1,4,7,10-tetraoxadodecan-12-yl]carbamoyl}-2-(3-{[2-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]disulfanyl}propanamido)acetamido)propanoic acid
• IUPAC Traditional name: 3-(2-{[1-(3-{[1,3-bis({[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy})propan-2-yl]carbamoyl}phenyl)-1,4,7,10-tetraoxadodecan-12-yl]carbamoyl}-2-(3-{[2-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]disulfanyl}propanamido)acetamido)propanoic acid
• Synonyms: 2-[(2-Biotinylamidoethyl)dithiopropionylamino]-N-11-[4-benzoyl-1,3-bis-(D-manos-4-yloxy)-2-propylamino-3,6,9,12-tetraoxododecanyl]-N'-(2-hydroxylcarbonylethylamino)malonic Acid Diamide

Database IDs

• PubChem SID: 162256222
• PubChem CID: 71313990

CALCULATED PROPERTIES

• Acid pKa: 3.935625
• H Acceptors: 24
• H Donor: 16
• LogD (pH = 5.5): -8.0690155
• LogD (pH = 7.4): -9.692601
• Log P: -6.4976373
• Molar Refractivity: 300.5314 cm^3
• Polarizability: 119.4699 Å^3
• Polar Surface Area: 459.61 Å^2
• Rotatable Bonds: 41
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Dimethylformamide, Dimethyl Sulfoxide, Water

DETAILS

Toronto Research Chemicals - B394245

A cleavable biotinyl linker.