methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C31H29N3O9 — CID 126017806

About methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126017806) has the molecular formula C31H29N3O9 and a molecular weight of 587.59 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126017806
• Molecular Formula: C31H29N3O9
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.19
• IUPAC Name: methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3/C(=O)N(c4cccc(OC)c4)C(C)=C3C(=O)OC)o2)cc1
• InChI: InChI=1S/C31H29N3O9/c1-5-42-30(38)19-9-11-20(12-10-19)33-28(36)27(35)32-17-24-14-13-23(43-24)16-25-26(31(39)41-4)18(2)34(29(25)37)21-7-6-8-22(15-21)40-3/h6-16H,5,17H2,1-4H3,(H,32,35)(H,33,36)/b25-16+
• InChIKey: MVZCNWPIIRMZLT-PCLIKHOPSA-N
• XLogP: 3.60
• TPSA: 153.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.59
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126017806) is methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

What is the SMILES notation for methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The canonical SMILES for methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3/C(=O)N(c4cccc(OC)c4)C(C)=C3C(=O)OC)o2)cc1.

What is the InChIKey of methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The InChIKey is MVZCNWPIIRMZLT-PCLIKHOPSA-N. The full InChI is InChI=1S/C31H29N3O9/c1-5-42-30(38)19-9-11-20(12-10-19)33-28(36)27(35)32-17-24-14-13-23(43-24)16-25-26(31(39)41-4)18(2)34(29(25)37)21-7-6-8-22(15-21)40-3/h6-16H,5,17H2,1-4H3,(H,32,35)(H,33,36)/b25-16+.

What are the key properties of methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 587.59 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126017806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).