2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide

C29H37N5O6 — CID 59969715

About 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide

2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide (PubChem CID 59969715) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide
• PubChem CID: 59969715
• Molecular Formula: C29H37N5O6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide
• SMILES: Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)C3CC(=O)OC3(C)C)ccc2o1
• InChI: InChI=1S/C29H37N5O6/c1-18-14-19-15-20(9-10-23(19)39-18)30-28(32-26(37)21-16-25(36)40-29(21,2)3)31-22-8-4-5-13-34(27(22)38)17-24(35)33-11-6-7-12-33/h9-10,14-15,21-22H,4-8,11-13,16-17H2,1-3H3,(H2,30,31,32,37)/t21?,22-/m0/s1
• InChIKey: MKRIIOWFEGJOOM-KEKNWZKVSA-N
• XLogP: 2.97
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide?

The IUPAC name of 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide (CID 59969715) is 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide.

What is the SMILES notation for 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide?

The canonical SMILES for 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)C3CC(=O)OC3(C)C)ccc2o1.

What is the InChIKey of 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide?

The InChIKey is MKRIIOWFEGJOOM-KEKNWZKVSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-18-14-19-15-20(9-10-23(19)39-18)30-28(32-26(37)21-16-25(36)40-29(21,2)3)31-22-8-4-5-13-34(27(22)38)17-24(35)33-11-6-7-12-33/h9-10,14-15,21-22H,4-8,11-13,16-17H2,1-3H3,(H2,30,31,32,37)/t21?,22-/m0/s1.

What are the key properties of 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide?

2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-5-oxooxolane-3-carboxamide is sourced from PubChem (CID 59969715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).