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

• ChemBase ID: 168539
• Molecular Formular: C74H84N22O28
• Molecular Mass: 1729.58936
• Monoisotopic Mass: 1728.58254016
• SMILES: C(N(CCN(CC(=O)NC(C(=O)NCCN1C(=O)C=CC1=O)CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)NC(CC(=O)NCCN1C(=O)C=CC1=O)C(=O)NCCN1C(=O)C=CC1=O)CC(=O)NC(CC(=O)NCCN1C(=O)C=CC1=O)C(=O)NCCN1C(=O)C=CC1=O)C(=O)NC(CC(=O)NCCN1C(=O)C=CC1=O)C(=O)NCCN1C(=O)C=CC1=O
• Canonical SMILES: O=C(NC(C(=O)NCCN1C(=O)C=CC1=O)CC(=O)NCCN1C(=O)C=CC1=O)CN(CC(=O)NC(C(=O)NCCN1C(=O)C=CC1=O)CC(=O)NCCN1C(=O)C=CC1=O)CCN(CC(=O)NC(C(=O)NCCN1C(=O)C=CC1=O)CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)NC(C(=O)NCCN1C(=O)C=CC1=O)CC(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C74H84N22O28/c97-47(75-17-25-89-55(105)1-2-56(89)106)35-43(71(121)79-21-29-93-63(113)9-10-64(93)114)83-51(101)39-87(40-52(102)84-44(72(122)80-22-30-94-65(115)11-12-66(94)116)36-48(98)76-18-26-90-57(107)3-4-58(90)108)33-34-88(41-53(103)85-45(73(123)81-23-31-95-67(117)13-14-68(95)118)37-49(99)77-19-27-91-59(109)5-6-60(91)110)42-54(104)86-46(74(124)82-24-32-96-69(119)15-16-70(96)120)38-50(100)78-20-28-92-61(111)7-8-62(92)112/h1-16,43-46H,17-42H2,(H,75,97)(H,76,98)(H,77,99)(H,78,100)(H,79,121)(H,80,122)(H,81,123)(H,82,124)(H,83,101)(H,84,102)(H,85,103)(H,86,104)
• InChIKey: RTKMWYBKXGTLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({2-[bis({[1,2-bis({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl})ethyl]carbamoyl}methyl)amino]ethyl}({[1,2-bis({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl})ethyl]carbamoyl}methyl)amino)acetamido]-N,N'-bis[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]butanediamide
• IUPAC Traditional name: 2-[2-({2-[bis({[1,2-bis({[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl})ethyl]carbamoyl}methyl)amino]ethyl}({[1,2-bis({[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl})ethyl]carbamoyl}methyl)amino)acetamido]-N,N'-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]butanediamide
• Synonyms: EDTA Tetraaspartic Acid Octa[amido[N-(2-aminoethyl)maleimide]]; Ethylenediamine-N,N,N',N'-tetraacetic Acid Tetraaspartic Acid Octa[amido[N-(2-aminoethyl)maleimide]]

Database IDs

• PubChem SID: 162262671
• PubChem CID: 71316573

CALCULATED PROPERTIES

• Acid pKa: 11.321154
• H Acceptors: 30
• H Donor: 12
• LogD (pH = 5.5): -16.046396
• LogD (pH = 7.4): -15.930468
• Log P: -15.928723
• Molar Refractivity: 419.6608 cm^3
• Polarizability: 158.28658 Å^3
• Polar Surface Area: 654.72 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E917725

A maleimide derivatized PAMAM dendrimer, generaton 0.

REFERENCES

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