2,5-dioxopyrrolidin-1-yl 6-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]hexanoate

• ChemBase ID: 177935
• Molecular Formular: C17H21N3O7
• Molecular Mass: 379.36454
• Monoisotopic Mass: 379.13795003
• SMILES: C1=CC(=O)N(C1=O)CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(CCN1C(=O)C=CC1=O)NCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C17H21N3O7/c21-12(9-11-19-13(22)5-6-14(19)23)18-10-3-1-2-4-17(26)27-20-15(24)7-8-16(20)25/h5-6H,1-4,7-11H2,(H,18,21)
• InChIKey: WCMOHMXWOOBVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 6-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]hexanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 6-[3-(2,5-dioxopyrrol-1-yl)propanamido]hexanoate
• Synonyms: 6-[[3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl]amino]hexanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester; SMPH; N-Succinimidyl 6-(3-Maleimidopropionamido) Hexanoate

Database IDs

• CAS Number: 367927-39-7
• PubChem SID: 164233845
• PubChem CID: 4170355

CALCULATED PROPERTIES

• Acid pKa: 15.106282
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0181175
• LogD (pH = 7.4): -1.0181174
• Log P: -1.0181174
• Molar Refractivity: 91.0458 cm^3
• Polarizability: 35.128963 Å^3
• Polar Surface Area: 130.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S690500

A sulfhydryl and amino reactive heterobifunctional crosslinking reagent.Spacer Arm: 14.3 Angstroms