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

C32H31N3O9 — CID 126020741

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

methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126020741) has the molecular formula C32H31N3O9 and a molecular weight of 601.61 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126020741
• Molecular Formula: C32H31N3O9
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.21
• IUPAC Name: methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3/C(=O)N(Cc4ccc(OC)cc4)C(C)=C3C(=O)OC)o2)cc1
• InChI: InChI=1S/C32H31N3O9/c1-5-43-31(39)21-8-10-22(11-9-21)34-29(37)28(36)33-17-25-15-14-24(44-25)16-26-27(32(40)42-4)19(2)35(30(26)38)18-20-6-12-23(41-3)13-7-20/h6-16H,5,17-18H2,1-4H3,(H,33,36)(H,34,37)/b26-16+
• InChIKey: PCRVNVSHOHCMEI-WGOQTCKBSA-N
• XLogP: 3.59
• TPSA: 153.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	3.59
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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126020741) is methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3/C(=O)N(Cc4ccc(OC)cc4)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-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate?

The InChIKey is PCRVNVSHOHCMEI-WGOQTCKBSA-N. The full InChI is InChI=1S/C32H31N3O9/c1-5-43-31(39)21-8-10-22(11-9-21)34-29(37)28(36)33-17-25-15-14-24(44-25)16-26-27(32(40)42-4)19(2)35(30(26)38)18-20-6-12-23(41-3)13-7-20/h6-16H,5,17-18H2,1-4H3,(H,33,36)(H,34,37)/b26-16+.

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

methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 601.61 g/mol, XLogP of 3.59, 10 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-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126020741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).