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

C26H38N4O8 — CID 123428439

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

4-[[1-[[1-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid (PubChem CID 123428439) has the molecular formula C26H38N4O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[[1-[[1-[2-(3,3-dimethylbutylamino)-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-[[1-[[1-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 123428439
• Molecular Formula: C26H38N4O8
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.27
• IUPAC Name: 4-[[1-[[1-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCOC(=O)C=CCCC(NC(=O)CCC(=O)O)C(=O)Nc1cccn(CC(=O)NCCC(C)(C)C)c1=O
• InChI: InChI=1S/C26H38N4O8/c1-5-38-23(35)11-7-6-9-18(28-20(31)12-13-22(33)34)24(36)29-19-10-8-16-30(25(19)37)17-21(32)27-15-14-26(2,3)4/h7-8,10-11,16,18H,5-6,9,12-15,17H2,1-4H3,(H,27,32)(H,28,31)(H,29,36)(H,33,34)
• InChIKey: USDRJIDQANVQTI-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 172.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
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-[[1-[[1-[2-(3,3-dimethylbutylamino)-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-[[1-[[1-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid (CID 123428439) is 4-[[1-[[1-[2-(3,3-dimethylbutylamino)-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-[[1-[[1-[2-(3,3-dimethylbutylamino)-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-[[1-[[1-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid is CCOC(=O)C=CCCC(NC(=O)CCC(=O)O)C(=O)Nc1cccn(CC(=O)NCCC(C)(C)C)c1=O.

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

The InChIKey is USDRJIDQANVQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O8/c1-5-38-23(35)11-7-6-9-18(28-20(31)12-13-22(33)34)24(36)29-19-10-8-16-30(25(19)37)17-21(32)27-15-14-26(2,3)4/h7-8,10-11,16,18H,5-6,9,12-15,17H2,1-4H3,(H,27,32)(H,28,31)(H,29,36)(H,33,34).

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

4-[[1-[[1-[2-(3,3-dimethylbutylamino)-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 1.59, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-[2-(3,3-dimethylbutylamino)-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 123428439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).