diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C26H32N2O10 — CID 5079460

About diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 5079460) has the molecular formula C26H32N2O10 and a molecular weight of 532.55 g/mol. Its IUPAC name is diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
• PubChem CID: 5079460
• Molecular Formula: C26H32N2O10
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.21
• IUPAC Name: diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
• SMILES: CCOC(=O)c1[nH]c(C(=O)CCC(=O)c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C
• InChI: InChI=1S/C26H32N2O10/c1-7-35-23(31)17-13(5)19(25(33)37-9-3)27-21(17)15(29)11-12-16(30)22-18(24(32)36-8-2)14(6)20(28-22)26(34)38-10-4/h27-28H,7-12H2,1-6H3
• InChIKey: OEGWXTGGOBTXPN-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 170.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 5079460) is diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C(=O)CCC(=O)c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?

The InChIKey is OEGWXTGGOBTXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O10/c1-7-35-23(31)17-13(5)19(25(33)37-9-3)27-21(17)15(29)11-12-16(30)22-18(24(32)36-8-2)14(6)20(28-22)26(34)38-10-4/h27-28H,7-12H2,1-6H3.

What are the key properties of diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?

diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 532.55 g/mol, XLogP of 3.51, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 5079460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).