N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide

C32H39ClN6O4 — CID 157411436

About N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide (PubChem CID 157411436) has the molecular formula C32H39ClN6O4 and a molecular weight of 607.16 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide
• PubChem CID: 157411436
• Molecular Formula: C32H39ClN6O4
• Molecular Weight: 607.16 g/mol
• Exact Mass: 606.27
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCCC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
• InChI: InChI=1S/C32H39ClN6O4/c1-4-5-6-7-8-9-18-35-29(40)21-43-25-15-16-27(26(19-25)32(42)38-28-17-14-24(33)20-36-28)37-31(41)23-12-10-22(11-13-23)30(34)39(2)3/h10-17,19-20,34H,4-9,18,21H2,1-3H3,(H,35,40)(H,37,41)(H,36,38,42)/b34-30-
• InChIKey: BCAGZALKQPVOLB-BVNFUTIRSA-N
• XLogP: 5.98
• TPSA: 136.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.16
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(octylamino)-2-oxoethoxy]benzamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide (CID 157411436) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCCC)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-(octylamino)-2-oxoethoxy]benzamide?

The InChIKey is BCAGZALKQPVOLB-BVNFUTIRSA-N. The full InChI is InChI=1S/C32H39ClN6O4/c1-4-5-6-7-8-9-18-35-29(40)21-43-25-15-16-27(26(19-25)32(42)38-28-17-14-24(33)20-36-28)37-31(41)23-12-10-22(11-13-23)30(34)39(2)3/h10-17,19-20,34H,4-9,18,21H2,1-3H3,(H,35,40)(H,37,41)(H,36,38,42)/b34-30-.

What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide?

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide has a molecular weight of 607.16 g/mol, XLogP of 5.98, 15 rotatable bonds, 4 hydrogen bond donors, and 6 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-(octylamino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 157411436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).