6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid

C33H39N3O4 — CID 57167448

About 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid

6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid (PubChem CID 57167448) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid
• PubChem CID: 57167448
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid
• SMILES: [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CCCCCC(=O)O)C(=O)N3CCCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C33H39N3O4/c34-32(35)27-15-13-25(14-16-27)26-17-19-30(20-18-26)40-23-29-22-28(11-5-2-6-12-31(37)38)33(39)36(29)21-7-10-24-8-3-1-4-9-24/h1,3-4,8-9,13-20,28-29H,2,5-7,10-12,21-23H2,(H3,34,35)(H,37,38)/t28-,29+/m1/s1
• InChIKey: OBOVCPUTCXILPH-WDYNHAJCSA-N
• XLogP: 5.90
• TPSA: 116.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid (CID 57167448) is 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CCCCCC(=O)O)C(=O)N3CCCc3ccccc3)cc2)cc1.

What is the InChIKey of 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid?

The InChIKey is OBOVCPUTCXILPH-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H39N3O4/c34-32(35)27-15-13-25(14-16-27)26-17-19-30(20-18-26)40-23-29-22-28(11-5-2-6-12-31(37)38)33(39)36(29)21-7-10-24-8-3-1-4-9-24/h1,3-4,8-9,13-20,28-29H,2,5-7,10-12,21-23H2,(H3,34,35)(H,37,38)/t28-,29+/m1/s1.

What are the key properties of 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid?

6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid has a molecular weight of 541.69 g/mol, XLogP of 5.90, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid is sourced from PubChem (CID 57167448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).