methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C27H27N3O8 — CID 126402534

About methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126402534) has the molecular formula C27H27N3O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126402534
• Molecular Formula: C27H27N3O8
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.18
• IUPAC Name: methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(O[C@H](C)C(=O)OC)cc4)c3C)C2=O)o1
• InChI: InChI=1S/C27H27N3O8/c1-15-12-18(16(2)30(15)19-6-8-20(9-7-19)37-17(3)25(32)35-4)13-22-24(31)29(27(34)28-22)14-21-10-11-23(38-21)26(33)36-5/h6-13,17H,14H2,1-5H3,(H,28,34)/b22-13-/t17-/m1/s1
• InChIKey: ARIRSOWHFWQQJZ-VYZAVGSRSA-N
• XLogP: 3.51
• TPSA: 129.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126402534) is methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(O[C@H](C)C(=O)OC)cc4)c3C)C2=O)o1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is ARIRSOWHFWQQJZ-VYZAVGSRSA-N. The full InChI is InChI=1S/C27H27N3O8/c1-15-12-18(16(2)30(15)19-6-8-20(9-7-19)37-17(3)25(32)35-4)13-22-24(31)29(27(34)28-22)14-21-10-11-23(38-21)26(33)36-5/h6-13,17H,14H2,1-5H3,(H,28,34)/b22-13-/t17-/m1/s1.

What are the key properties of methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 521.53 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126402534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).