3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

C29H37N5O5 — CID 44577595

About 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44577595) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
• PubChem CID: 44577595
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
• SMILES: COc1ccc(C(=O)N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)Nc2cccc(C)c2)cc1OC
• InChI: InChI=1S/C29H37N5O5/c1-20-9-8-10-22(17-20)30-29(32-27(36)21-12-13-24(38-2)25(18-21)39-3)31-23-11-4-5-16-34(28(23)37)19-26(35)33-14-6-7-15-33/h8-10,12-13,17-18,23H,4-7,11,14-16,19H2,1-3H3,(H2,30,31,32,36)/t23-/m0/s1
• InChIKey: VASPHYUTXGQGMV-QHCPKHFHSA-N
• XLogP: 3.21
• TPSA: 112.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44577595) is 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is COc1ccc(C(=O)N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)Nc2cccc(C)c2)cc1OC.

What is the InChIKey of 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?

The InChIKey is VASPHYUTXGQGMV-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-20-9-8-10-22(17-20)30-29(32-27(36)21-12-13-24(38-2)25(18-21)39-3)31-23-11-4-5-16-34(28(23)37)19-26(35)33-14-6-7-15-33/h8-10,12-13,17-18,23H,4-7,11,14-16,19H2,1-3H3,(H2,30,31,32,36)/t23-/m0/s1.

What are the key properties of 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?

3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 44577595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).