benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate

C27H29FN4O5 — CID 69288757

About benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate

benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate (PubChem CID 69288757) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate
• PubChem CID: 69288757
• Molecular Formula: C27H29FN4O5
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.21
• IUPAC Name: benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C(OCC)c2ccc(OC)cc2F)c(NC(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C27H29FN4O5/c1-3-36-24(21-12-11-20(35-2)14-22(21)28)26(33)31-15-19-10-9-18(25(29)30)13-23(19)32-27(34)37-16-17-7-5-4-6-8-17/h4-14,24H,3,15-16H2,1-2H3,(H3,29,30)(H,31,33)(H,32,34)
• InChIKey: ZCNFJZSJDOONTC-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 135.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate?

The IUPAC name of benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate (CID 69288757) is benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate.

What is the SMILES notation for benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate?

The canonical SMILES for benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate is [H]/N=C(\N)c1ccc(CNC(=O)C(OCC)c2ccc(OC)cc2F)c(NC(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate?

The InChIKey is ZCNFJZSJDOONTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-3-36-24(21-12-11-20(35-2)14-22(21)28)26(33)31-15-19-10-9-18(25(29)30)13-23(19)32-27(34)37-16-17-7-5-4-6-8-17/h4-14,24H,3,15-16H2,1-2H3,(H3,29,30)(H,31,33)(H,32,34).

What are the key properties of benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate?

benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate has a molecular weight of 508.55 g/mol, XLogP of 4.26, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 69288757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).