4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid

C26H38N4O8 — CID 118237247

About 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid

4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid (PubChem CID 118237247) has the molecular formula C26H38N4O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 118237247
• Molecular Formula: C26H38N4O8
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.27
• IUPAC Name: 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCN(CC)C(=O)Cn1cccc(NC(=O)C(CC/C=C/C(=O)OCC)NC(=O)CCC(=O)O)c1=O
• InChI: InChI=1S/C26H38N4O8/c1-4-7-16-29(5-2)22(32)18-30-17-10-12-20(26(30)37)28-25(36)19(27-21(31)14-15-23(33)34)11-8-9-13-24(35)38-6-3/h9-10,12-13,17,19H,4-8,11,14-16,18H2,1-3H3,(H,27,31)(H,28,36)(H,33,34)/b13-9+
• InChIKey: UFPJRQMPIMGZAJ-UKTHLTGXSA-N
• XLogP: 1.68
• TPSA: 164.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid (CID 118237247) is 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid is CCCCN(CC)C(=O)Cn1cccc(NC(=O)C(CC/C=C/C(=O)OCC)NC(=O)CCC(=O)O)c1=O.

What is the InChIKey of 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is UFPJRQMPIMGZAJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H38N4O8/c1-4-7-16-29(5-2)22(32)18-30-17-10-12-20(26(30)37)28-25(36)19(27-21(31)14-15-23(33)34)11-8-9-13-24(35)38-6-3/h9-10,12-13,17,19H,4-8,11,14-16,18H2,1-3H3,(H,27,31)(H,28,36)(H,33,34)/b13-9+.

What are the key properties of 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid?

4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 534.61 g/mol, XLogP of 1.68, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118237247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).