4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate

C27H37N5O6 — CID 20691052

About 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate

4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate (PubChem CID 20691052) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate
• PubChem CID: 20691052
• Molecular Formula: C27H37N5O6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.27
• IUPAC Name: 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)OCCCCO)ccc2o1
• InChI: InChI=1S/C27H37N5O6/c1-19-16-20-17-21(9-10-23(20)38-19)28-26(30-27(36)37-15-7-6-14-33)29-22-8-2-3-13-32(25(22)35)18-24(34)31-11-4-5-12-31/h9-10,16-17,22,33H,2-8,11-15,18H2,1H3,(H2,28,29,30,36)
• InChIKey: QOXFWIJQDGFNFH-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 136.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate?

The IUPAC name of 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate (CID 20691052) is 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate.

What is the SMILES notation for 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate?

The canonical SMILES for 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)OCCCCO)ccc2o1.

What is the InChIKey of 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate?

The InChIKey is QOXFWIJQDGFNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6/c1-19-16-20-17-21(9-10-23(20)38-19)28-26(30-27(36)37-15-7-6-14-33)29-22-8-2-3-13-32(25(22)35)18-24(34)31-11-4-5-12-31/h9-10,16-17,22,33H,2-8,11-15,18H2,1H3,(H2,28,29,30,36).

What are the key properties of 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate?

4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate has a molecular weight of 527.62 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxybutyl N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamate is sourced from PubChem (CID 20691052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).