2-({2-[bis({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}methyl)amino]ethyl}({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}methyl)amino)-N-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]acetamide

• ChemBase ID: 168540
• Molecular Formular: C34H40N10O12
• Molecular Mass: 780.7412
• Monoisotopic Mass: 780.28271677
• SMILES: C(N(CCN(CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)NCCN1C(=O)C=CC1=O)C(=O)NCCN1C(=O)C=CC1=O
• Canonical SMILES: O=C(CN(CC(=O)NCCN1C(=O)C=CC1=O)CCN(CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)NCCN1C(=O)C=CC1=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C34H40N10O12/c45-23(35-9-13-41-27(49)1-2-28(41)50)19-39(20-24(46)36-10-14-42-29(51)3-4-30(42)52)17-18-40(21-25(47)37-11-15-43-31(53)5-6-32(43)54)22-26(48)38-12-16-44-33(55)7-8-34(44)56/h1-8H,9-22H2,(H,35,45)(H,36,46)(H,37,47)(H,38,48)
• InChIKey: AXDOHDRPDBTJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[bis({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}methyl)amino]ethyl}({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}methyl)amino)-N-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-({2-[bis({[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}methyl)amino]ethyl}({[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}methyl)amino)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide
• Synonyms: EDTA Tetrakis(N-2-Aminoethylmaleamide); Ethylenediamine-N,N,N',N'-tetraacetic Acid Tetrakis[N-(2-Aminoethyl)maleimide]DISCONTINUED

Database IDs

• PubChem SID: 162262672
• PubChem CID: 71316574

CALCULATED PROPERTIES

• Acid pKa: 14.459968
• H Acceptors: 14
• H Donor: 4
• LogD (pH = 5.5): -6.898369
• LogD (pH = 7.4): -6.554077
• Log P: -6.547326
• Molar Refractivity: 194.3376 cm^3
• Polarizability: 72.92669 Å^3
• Polar Surface Area: 272.4 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: N/A

DETAILS

Toronto Research Chemicals - E917730

A maleimide derivatized PAMAM dendrimer, generaton 0.

REFERENCES

• Lumb, et al.: Biochemistry, 34, 8642 (1995)