2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide

C34H42N6O5 — CID 157486493

About 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide

2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide (PubChem CID 157486493) has the molecular formula C34H42N6O5 and a molecular weight of 614.75 g/mol. Its IUPAC name is 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide
• PubChem CID: 157486493
• Molecular Formula: C34H42N6O5
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.32
• IUPAC Name: 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCCC(=O)CC)cc2C(=O)Nc2ccccn2)cc1)N(C)C
• InChI: InChI=1S/C34H42N6O5/c1-4-26(41)12-8-6-5-7-10-21-37-31(42)23-45-27-18-19-29(28(22-27)34(44)39-30-13-9-11-20-36-30)38-33(43)25-16-14-24(15-17-25)32(35)40(2)3/h9,11,13-20,22,35H,4-8,10,12,21,23H2,1-3H3,(H,37,42)(H,38,43)(H,36,39,44)/b35-32-
• InChIKey: ZBCLCHFJXKECHF-JCUPVDEDSA-N
• XLogP: 5.29
• TPSA: 153.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
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 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide?

The IUPAC name of 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide (CID 157486493) is 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCCC(=O)CC)cc2C(=O)Nc2ccccn2)cc1)N(C)C.

What is the InChIKey of 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide?

The InChIKey is ZBCLCHFJXKECHF-JCUPVDEDSA-N. The full InChI is InChI=1S/C34H42N6O5/c1-4-26(41)12-8-6-5-7-10-21-37-31(42)23-45-27-18-19-29(28(22-27)34(44)39-30-13-9-11-20-36-30)38-33(43)25-16-14-24(15-17-25)32(35)40(2)3/h9,11,13-20,22,35H,4-8,10,12,21,23H2,1-3H3,(H,37,42)(H,38,43)(H,36,39,44)/b35-32-.

What are the key properties of 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide?

2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide has a molecular weight of 614.75 g/mol, XLogP of 5.29, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 157486493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).