ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate

C26H28N4O3 — CID 18404824

About ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate

ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate (PubChem CID 18404824) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate
• PubChem CID: 18404824
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate
• SMILES: [H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3)c(/C=C/C(=O)OCC)c2)cc1
• InChI: InChI=1S/C26H28N4O3/c1-2-33-24(31)14-10-21-18-19(7-13-23(21)26(32)30-16-3-4-17-30)6-5-15-29-22-11-8-20(9-12-22)25(27)28/h7-14,18,29H,2-4,15-17H2,1H3,(H3,27,28)/b14-10+
• InChIKey: OVFYOGZAASVSCK-GXDHUFHOSA-N
• XLogP: 3.25
• TPSA: 108.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.25
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate (CID 18404824) is ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3)c(/C=C/C(=O)OCC)c2)cc1.

What is the InChIKey of ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate?

The InChIKey is OVFYOGZAASVSCK-GXDHUFHOSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-33-24(31)14-10-21-18-19(7-13-23(21)26(32)30-16-3-4-17-30)6-5-15-29-22-11-8-20(9-12-22)25(27)28/h7-14,18,29H,2-4,15-17H2,1H3,(H3,27,28)/b14-10+.

What are the key properties of ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate?

ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate has a molecular weight of 444.54 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 18404824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).