N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide

C34H41ClN6O5 — CID 147045425

About N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide (PubChem CID 147045425) has the molecular formula C34H41ClN6O5 and a molecular weight of 649.19 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide
• PubChem CID: 147045425
• Molecular Formula: C34H41ClN6O5
• Molecular Weight: 649.19 g/mol
• Exact Mass: 648.28
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCCC(=O)CC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
• InChI: InChI=1S/C34H41ClN6O5/c1-4-26(42)10-8-6-5-7-9-19-37-31(43)22-46-27-16-17-29(28(20-27)34(45)40-30-18-15-25(35)21-38-30)39-33(44)24-13-11-23(12-14-24)32(36)41(2)3/h11-18,20-21,36H,4-10,19,22H2,1-3H3,(H,37,43)(H,39,44)(H,38,40,45)/b36-32-
• InChIKey: BAGUIHINCFECAC-HIELXXDYSA-N
• XLogP: 5.94
• TPSA: 153.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.19
LogP ≤ 5	5.94
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 N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide (CID 147045425) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide.

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

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCCC(=O)CC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.

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

The InChIKey is BAGUIHINCFECAC-HIELXXDYSA-N. The full InChI is InChI=1S/C34H41ClN6O5/c1-4-26(42)10-8-6-5-7-9-19-37-31(43)22-46-27-16-17-29(28(20-27)34(45)40-30-18-15-25(35)21-38-30)39-33(44)24-13-11-23(12-14-24)32(36)41(2)3/h11-18,20-21,36H,4-10,19,22H2,1-3H3,(H,37,43)(H,39,44)(H,38,40,45)/b36-32-.

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

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide has a molecular weight of 649.19 g/mol, XLogP of 5.94, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide is sourced from PubChem (CID 147045425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).