2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid

C29H31N3O5 — CID 57016508

About 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid

2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid (PubChem CID 57016508) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid
• PubChem CID: 57016508
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid
• SMILES: [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](OCC(=O)O)C(=O)N3CCCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C29H31N3O5/c30-28(31)23-10-8-21(9-11-23)22-12-14-25(15-13-22)36-18-24-17-26(37-19-27(33)34)29(35)32(24)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-15,24,26H,4,7,16-19H2,(H3,30,31)(H,33,34)/t24-,26+/m0/s1
• InChIKey: KCKQIHUQYYRIOQ-AZGAKELHSA-N
• XLogP: 3.72
• TPSA: 125.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	3.72
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 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid?

The IUPAC name of 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid (CID 57016508) is 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid?

The canonical SMILES for 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](OCC(=O)O)C(=O)N3CCCc3ccccc3)cc2)cc1.

What is the InChIKey of 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid?

The InChIKey is KCKQIHUQYYRIOQ-AZGAKELHSA-N. The full InChI is InChI=1S/C29H31N3O5/c30-28(31)23-10-8-21(9-11-23)22-12-14-25(15-13-22)36-18-24-17-26(37-19-27(33)34)29(35)32(24)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-15,24,26H,4,7,16-19H2,(H3,30,31)(H,33,34)/t24-,26+/m0/s1.

What are the key properties of 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid?

2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 501.58 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 57016508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).