ethyl 5-{[5-(ethoxycarbonyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl}-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 190713
• Molecular Formular: C25H34N2O8
• Molecular Mass: 490.54606
• Monoisotopic Mass: 490.23151606
• SMILES: c1([nH]c(c(c1C)CCC(=O)OC)Cc1[nH]c(c(c1CCC(=O)OC)C)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)CCC(=O)OC)Cc1[nH]c(c(c1CCC(=O)OC)C)C(=O)OCC
• InChI: InChI=1S/C25H34N2O8/c1-7-34-24(30)22-14(3)16(9-11-20(28)32-5)18(26-22)13-19-17(10-12-21(29)33-6)15(4)23(27-19)25(31)35-8-2/h26-27H,7-13H2,1-6H3
• InChIKey: REEDNUVIUHVDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[5-(ethoxycarbonyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl}-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 5-{[5-(ethoxycarbonyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl}-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate

Database IDs

• PubChem SID: 164246623
• PubChem CID: 2894050

CALCULATED PROPERTIES

• Acid pKa: 12.820973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7240384
• LogD (pH = 7.4): 3.724037
• Log P: 3.7240384
• Molar Refractivity: 130.0728 cm^3
• Polarizability: 49.522854 Å^3
• Polar Surface Area: 136.78 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds