tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate

C25H32N4O7 — CID 142617355

About tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate

tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate (PubChem CID 142617355) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate
• PubChem CID: 142617355
• Molecular Formula: C25H32N4O7
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.23
• IUPAC Name: tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate
• SMILES: CNc1ccc2oc(C(=O)NCCC(=O)OC)cc2c1.Cn1cc(NC(=O)OC(C)(C)C)cc1C=O
• InChI: InChI=1S/C14H16N2O4.C11H16N2O3/c1-15-10-3-4-11-9(7-10)8-12(20-11)14(18)16-6-5-13(17)19-2;1-11(2,3)16-10(15)12-8-5-9(7-14)13(4)6-8/h3-4,7-8,15H,5-6H2,1-2H3,(H,16,18);5-7H,1-4H3,(H,12,15)
• InChIKey: WBQWJACGSYEOCX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 140.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate?

The IUPAC name of tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate (CID 142617355) is tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate.

What is the SMILES notation for tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate?

The canonical SMILES for tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate is CNc1ccc2oc(C(=O)NCCC(=O)OC)cc2c1.Cn1cc(NC(=O)OC(C)(C)C)cc1C=O.

What is the InChIKey of tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate?

The InChIKey is WBQWJACGSYEOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4.C11H16N2O3/c1-15-10-3-4-11-9(7-10)8-12(20-11)14(18)16-6-5-13(17)19-2;1-11(2,3)16-10(15)12-8-5-9(7-14)13(4)6-8/h3-4,7-8,15H,5-6H2,1-2H3,(H,16,18);5-7H,1-4H3,(H,12,15).

What are the key properties of tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate?

tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate has a molecular weight of 500.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate is sourced from PubChem (CID 142617355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).