diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate

C29H35N3O7 — CID 3603672

About diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 3603672) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 3603672
• Molecular Formula: C29H35N3O7
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• IUPAC Name: diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
• SMILES: CCOC(=O)c1cc(NC(=O)COC(=O)C(C#N)=Cc2cc(C)n(CCC(C)C)c2C)cc(C(=O)OCC)c1
• InChI: InChI=1S/C29H35N3O7/c1-7-37-27(34)22-13-23(28(35)38-8-2)15-25(14-22)31-26(33)17-39-29(36)24(16-30)12-21-11-19(5)32(20(21)6)10-9-18(3)4/h11-15,18H,7-10,17H2,1-6H3,(H,31,33)
• InChIKey: SIRHZTQQQACPIJ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 136.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate (CID 3603672) is diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)COC(=O)C(C#N)=Cc2cc(C)n(CCC(C)C)c2C)cc(C(=O)OCC)c1.

What is the InChIKey of diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is SIRHZTQQQACPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-7-37-27(34)22-13-23(28(35)38-8-2)15-25(14-22)31-26(33)17-39-29(36)24(16-30)12-21-11-19(5)32(20(21)6)10-9-18(3)4/h11-15,18H,7-10,17H2,1-6H3,(H,31,33).

What are the key properties of diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 537.61 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3603672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).