[1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate

C36H44N4O9 — CID 142785666

About [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate

[1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate (PubChem CID 142785666) has the molecular formula C36H44N4O9 and a molecular weight of 676.77 g/mol. Its IUPAC name is [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
• PubChem CID: 142785666
• Molecular Formula: C36H44N4O9
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.31
• IUPAC Name: [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
• SMILES: C=CCCCCCN(Cc1ccc(OC)cc1C(=O)NC1(C(=O)OCC)CC1C=C)C(=O)N1CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C36H44N4O9/c1-5-8-9-10-11-19-38(35(44)39-20-18-30(24-39)49-33(42)25-12-15-28(16-13-25)40(45)46)23-26-14-17-29(47-4)21-31(26)32(41)37-36(22-27(36)6-2)34(43)48-7-3/h5-6,12-17,21,27,30H,1-2,7-11,18-20,22-24H2,3-4H3,(H,37,41)
• InChIKey: OVVBNRWAJYBGJJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 157.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?

The IUPAC name of [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate (CID 142785666) is [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate.

What is the SMILES notation for [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?

The canonical SMILES for [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate is C=CCCCCCN(Cc1ccc(OC)cc1C(=O)NC1(C(=O)OCC)CC1C=C)C(=O)N1CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?

The InChIKey is OVVBNRWAJYBGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O9/c1-5-8-9-10-11-19-38(35(44)39-20-18-30(24-39)49-33(42)25-12-15-28(16-13-25)40(45)46)23-26-14-17-29(47-4)21-31(26)32(41)37-36(22-27(36)6-2)34(43)48-7-3/h5-6,12-17,21,27,30H,1-2,7-11,18-20,22-24H2,3-4H3,(H,37,41).

What are the key properties of [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?

[1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate has a molecular weight of 676.77 g/mol, XLogP of 5.44, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 142785666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).