2,5-dioxopyrrolidin-1-yl 1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3,6,9,12-tetraoxapentadecan-15-oate

• ChemBase ID: 142570
• Molecular Formular: C22H31N3O11
• Molecular Mass: 513.49504
• Monoisotopic Mass: 513.19585883
• SMILES: C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
• Canonical SMILES: O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C22H31N3O11/c26-17(5-8-24-18(27)1-2-19(24)28)23-7-10-33-12-14-35-16-15-34-13-11-32-9-6-22(31)36-25-20(29)3-4-21(25)30/h1-2H,3-16H2,(H,23,26)
• InChIKey: XSRYGQJQNPJNKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3,6,9,12-tetraoxapentadecan-15-oate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 1-[3-(2,5-dioxopyrrol-1-yl)propanamido]-3,6,9,12-tetraoxapentadecan-15-oate
• Synonyms: N-[15-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl]-2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide; monodisperse Mal-PEG4-NHS-ester; O-[N-(3-Maleimidopropionyl)aminoethyl]-O′-[3-(N-succinimidyloxy)-3-oxopropyl]triethylene glycol; N-[15-[(2,5-二氧代-1-吡咯烷基)氧]-15-氧代-3,6,9,12-四氧杂十五-1-基]-2,5-二氢-2,5-二氧代-1H-吡咯-1-丙酰胺; 单分散 Mal-PEG4-NHS-酯; O-[N-(3-马来酰亚胺丙酰)氨基乙基]-O′-[3-(N-琥珀酰亚氨氧基)-3-氧代丙基]三甘醇

Database IDs

• CAS Number: 756525-99-2
• MDL Number: MFCD11041113
• PubChem SID: 162236797
• PubChem CID: 51340950

CALCULATED PROPERTIES

• Acid pKa: 15.249726
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -2.383818
• LogD (pH = 7.4): -2.383818
• Log P: -2.383818
• Molar Refractivity: 121.2628 cm^3
• Polarizability: 47.244446 Å^3
• Polar Surface Area: 167.08 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (NMR)
• Empirical Formula (Hill Notation): C22H31N3O11

DETAILS

Sigma Aldrich - 712582

Packaging
100 mg in glass bottle