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

C30H29N3O6 — CID 126012401

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

methyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate (PubChem CID 126012401) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is methyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
• PubChem CID: 126012401
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: methyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1
• InChI: InChI=1S/C30H29N3O6/c1-18-5-9-21(10-6-18)17-33-20(3)26(30(37)38-4)25(29(33)36)15-23-13-14-24(39-23)16-31-27(34)28(35)32-22-11-7-19(2)8-12-22/h5-15H,16-17H2,1-4H3,(H,31,34)(H,32,35)/b25-15+
• InChIKey: WCDCULNYWAJENS-MFKUBSTISA-N
• XLogP: 4.02
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate (CID 126012401) is methyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1.

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

The InChIKey is WCDCULNYWAJENS-MFKUBSTISA-N. The full InChI is InChI=1S/C30H29N3O6/c1-18-5-9-21(10-6-18)17-33-20(3)26(30(37)38-4)25(29(33)36)15-23-13-14-24(39-23)16-31-27(34)28(35)32-22-11-7-19(2)8-12-22/h5-15H,16-17H2,1-4H3,(H,31,34)(H,32,35)/b25-15+.

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

methyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-2-methyl-4-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126012401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).