N,N'-bis({2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]ethyl})-N'',N'''-diphenylbutanediamide

• ChemBase ID: 177948
• Molecular Formular: C34H36N6O8
• Molecular Mass: 656.68504
• Monoisotopic Mass: 656.25946214
• SMILES: C(N(C(=O)CCC(=O)N(CCNC(=O)CCN1C(=O)C=CC1=O)c1ccccc1)c1ccccc1)CNC(=O)CCN1C(=O)C=CC1=O
• Canonical SMILES: O=C(N(c1ccccc1)CCNC(=O)CCN1C(=O)C=CC1=O)CCC(=O)N(c1ccccc1)CCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C34H36N6O8/c41-27(17-21-39-31(45)13-14-32(39)46)35-19-23-37(25-7-3-1-4-8-25)29(43)11-12-30(44)38(26-9-5-2-6-10-26)24-20-36-28(42)18-22-40-33(47)15-16-34(40)48/h1-10,13-16H,11-12,17-24H2,(H,35,41)(H,36,42)
• InChIKey: KZNWAGBYYVYIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis({2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]ethyl})-N'',N'''-diphenylbutanediamide
• IUPAC Traditional name: N,N'-bis({2-[3-(2,5-dioxopyrrol-1-yl)propanamido]ethyl})-N'',N'''-diphenylbutanediamide
• Synonyms: Succinyl Bis[(phenylimino)-2,1-ethanediyl]bis(3-maleimidopropanamide)

Database IDs

• CAS Number: 1346602-61-6
• PubChem SID: 164233858
• PubChem CID: 71752267

CALCULATED PROPERTIES

• Acid pKa: 14.942466
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.7057917
• LogD (pH = 7.4): -0.70579165
• Log P: -0.70579165
• Molar Refractivity: 173.8874 cm^3
• Polarizability: 65.98238 Å^3
• Polar Surface Area: 173.58 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White to Pale yellow Solid
• Melting Point: 185-188°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - S692080

A non-cleavable bismaleimide linker.