N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide

C38H50ClN7O5 — CID 129106452

About N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide (PubChem CID 129106452) has the molecular formula C38H50ClN7O5 and a molecular weight of 720.32 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide
• PubChem CID: 129106452
• Molecular Formula: C38H50ClN7O5
• Molecular Weight: 720.32 g/mol
• Exact Mass: 719.36
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCNC(=O)C(C)(C)CC(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
• InChI: InChI=1S/C38H50ClN7O5/c1-25(2)22-38(3,4)37(50)42-20-10-8-7-9-19-41-33(47)24-51-29-16-17-31(30(21-29)36(49)45-32-18-15-28(39)23-43-32)44-35(48)27-13-11-26(12-14-27)34(40)46(5)6/h11-18,21,23,25,40H,7-10,19-20,22,24H2,1-6H3,(H,41,47)(H,42,50)(H,44,48)(H,43,45,49)/b40-34-
• InChIKey: XNEIOJQEUJIZSA-UQQUJRAVSA-N
• XLogP: 6.37
• TPSA: 165.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.32
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	5
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-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide (CID 129106452) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCNC(=O)C(C)(C)CC(C)C)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-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide?

The InChIKey is XNEIOJQEUJIZSA-UQQUJRAVSA-N. The full InChI is InChI=1S/C38H50ClN7O5/c1-25(2)22-38(3,4)37(50)42-20-10-8-7-9-19-41-33(47)24-51-29-16-17-31(30(21-29)36(49)45-32-18-15-28(39)23-43-32)44-35(48)27-13-11-26(12-14-27)34(40)46(5)6/h11-18,21,23,25,40H,7-10,19-20,22,24H2,1-6H3,(H,41,47)(H,42,50)(H,44,48)(H,43,45,49)/b40-34-.

What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide?

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide has a molecular weight of 720.32 g/mol, XLogP of 6.37, 18 rotatable bonds, 5 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-[6-(2,2,4-trimethylpentanoylamino)hexylamino]ethoxy]benzamide is sourced from PubChem (CID 129106452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).