benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate

C35H37N5O5 — CID 70156892

About benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate (PubChem CID 70156892) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate
• PubChem CID: 70156892
• Molecular Formula: C35H37N5O5
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.28
• IUPAC Name: benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NCC(C)(C)C(C)O)cc2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C35H37N5O5/c1-21-10-16-28(30(39-21)33(43)40-26-14-11-24(12-15-26)31(36)37)27-17-13-25(32(42)38-20-35(3,4)22(2)41)18-29(27)34(44)45-19-23-8-6-5-7-9-23/h5-18,22,41H,19-20H2,1-4H3,(H3,36,37)(H,38,42)(H,40,43)
• InChIKey: MJVKLLLLUCXNIV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 167.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	5
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-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate?

The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate (CID 70156892) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate.

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

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

What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate?

The InChIKey is MJVKLLLLUCXNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O5/c1-21-10-16-28(30(39-21)33(43)40-26-14-11-24(12-15-26)31(36)37)27-17-13-25(32(42)38-20-35(3,4)22(2)41)18-29(27)34(44)45-19-23-8-6-5-7-9-23/h5-18,22,41H,19-20H2,1-4H3,(H3,36,37)(H,38,42)(H,40,43).

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

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate has a molecular weight of 607.71 g/mol, XLogP of 5.09, 11 rotatable bonds, 5 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-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate is sourced from PubChem (CID 70156892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).