benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate

C36H39N5O5 — CID 22626418

About benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate (PubChem CID 22626418) has the molecular formula C36H39N5O5 and a molecular weight of 621.74 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate
• PubChem CID: 22626418
• Molecular Formula: C36H39N5O5
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.30
• IUPAC Name: benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NC(COC)C(C)(C)C)cc2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C36H39N5O5/c1-22-11-17-28(31(39-22)34(43)40-26-15-12-24(13-16-26)32(37)38)27-18-14-25(33(42)41-30(21-45-5)36(2,3)4)19-29(27)35(44)46-20-23-9-7-6-8-10-23/h6-19,30H,20-21H2,1-5H3,(H3,37,38)(H,40,43)(H,41,42)
• InChIKey: NTNXDNWQOSDWNS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 156.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate?

The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate (CID 22626418) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate.

What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate?

The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NC(COC)C(C)(C)C)cc2C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate?

The InChIKey is NTNXDNWQOSDWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O5/c1-22-11-17-28(31(39-22)34(43)40-26-15-12-24(13-16-26)32(37)38)27-18-14-25(33(42)41-30(21-45-5)36(2,3)4)19-29(27)35(44)46-20-23-9-7-6-8-10-23/h6-19,30H,20-21H2,1-5H3,(H3,37,38)(H,40,43)(H,41,42).

What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate?

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate has a molecular weight of 621.74 g/mol, XLogP of 5.74, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 22626418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).