methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate

C32H30N4O3 — CID 20708103

About methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate

methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate (PubChem CID 20708103) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate
• PubChem CID: 20708103
• Molecular Formula: C32H30N4O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.23
• IUPAC Name: methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate
• SMILES: [H]/N=C(\N)c1cccc(CC(C(=O)OC)C(/C=C/c2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)c1
• InChI: InChI=1S/C32H30N4O3/c1-39-32(38)28(20-23-9-5-10-26(19-23)30(33)34)29(17-12-22-7-3-2-4-8-22)36-31(37)25-15-13-24(14-16-25)27-11-6-18-35-21-27/h2-19,21,28-29H,20H2,1H3,(H3,33,34)(H,36,37)/b17-12+
• InChIKey: HIDQBCLDPILIHA-SFQUDFHCSA-N
• XLogP: 4.88
• TPSA: 118.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate?

The IUPAC name of methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate (CID 20708103) is methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate.

What is the SMILES notation for methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate?

The canonical SMILES for methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate is [H]/N=C(\N)c1cccc(CC(C(=O)OC)C(/C=C/c2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)c1.

What is the InChIKey of methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate?

The InChIKey is HIDQBCLDPILIHA-SFQUDFHCSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-39-32(38)28(20-23-9-5-10-26(19-23)30(33)34)29(17-12-22-7-3-2-4-8-22)36-31(37)25-15-13-24(14-16-25)27-11-6-18-35-21-27/h2-19,21,28-29H,20H2,1H3,(H3,33,34)(H,36,37)/b17-12+.

What are the key properties of methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate?

methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate has a molecular weight of 518.62 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate is sourced from PubChem (CID 20708103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).