3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)propanamide

• ChemBase ID: 153163
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: Cc1c(n2c(c(c(=O)n2c1=O)C)CNC(=O)CCN1C(=O)C=CC1=O)C
• Canonical SMILES: O=C(NCc1n2c(C)c(c(=O)n2c(=O)c1C)C)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C17H18N4O5/c1-9-11(3)20-12(10(2)17(26)21(20)16(9)25)8-18-13(22)6-7-19-14(23)4-5-15(19)24/h4-5H,6-8H2,1-3H3,(H,18,22)
• InChIKey: MUSXRSAJDSDEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)propanamide
• IUPAC Traditional name: 3-(2,5-dioxopyrrol-1-yl)-N-({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)propanamide
• Synonyms: 3-(2,5-Dioxo-2,5-dihydro-1-pyrrolyl)-N-(2,6,7-trimethyl-3,5-dioxo-3H,5H-pyrazolo[1,2-a]pyrazol-1-ylmethyl)propionamide; 3-(2,5-Dioxo-2,5-dihydro-1-pyrrolyl)-N-(2,6,7-trimethyl-3,5-dioxo-3H,5H-pyrazolo[1,2-a]pyrazol-1-ylmethyl)-propionamide; Bimane C3-maleimide

Database IDs

• MDL Number: MFCD05861501
• PubChem SID: 162247302
• PubChem CID: 71311602

CALCULATED PROPERTIES

• Acid pKa: 15.1575165
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1934525
• LogD (pH = 7.4): -1.1934525
• Log P: -1.1934525
• Molar Refractivity: 93.2392 cm^3
• Polarizability: 34.18568 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 386 nm; λem 480 nm in 0.1 M phosphate pH 7.0

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Suitability: complies for coupling to thiols
• Empirical Formula (Hill Notation): C17H18N4O5