methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate

C30H32N4O5 — CID 22863759

About methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 22863759) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate
• PubChem CID: 22863759
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate
• SMILES: [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3c3cccc(C(=O)NCC)c3)cc2)cc1
• InChI: InChI=1S/C30H32N4O5/c1-3-33-29(36)22-5-4-6-24(15-22)34-25(16-23(30(34)37)17-27(35)38-2)18-39-26-13-11-20(12-14-26)19-7-9-21(10-8-19)28(31)32/h4-15,23,25H,3,16-18H2,1-2H3,(H3,31,32)(H,33,36)/t23-,25-/m0/s1
• InChIKey: DUDGEEWXEYULKD-ZCYQVOJMSA-N
• XLogP: 3.75
• TPSA: 134.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
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 methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate (CID 22863759) is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3c3cccc(C(=O)NCC)c3)cc2)cc1.

What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate?

The InChIKey is DUDGEEWXEYULKD-ZCYQVOJMSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-3-33-29(36)22-5-4-6-24(15-22)34-25(16-23(30(34)37)17-27(35)38-2)18-39-26-13-11-20(12-14-26)19-7-9-21(10-8-19)28(31)32/h4-15,23,25H,3,16-18H2,1-2H3,(H3,31,32)(H,33,36)/t23-,25-/m0/s1.

What are the key properties of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate?

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 528.61 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 22863759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).