methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride

C32H37ClN4O5 — CID 22863644

About methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22863644) has the molecular formula C32H37ClN4O5 and a molecular weight of 593.12 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• PubChem CID: 22863644
• Molecular Formula: C32H37ClN4O5
• Molecular Weight: 593.12 g/mol
• Exact Mass: 592.25
• IUPAC Name: methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)c(NC(C)=O)c2)cc1
• InChI: InChI=1S/C32H36N4O5.ClH/c1-21(37)35-28-18-25(23-10-12-24(13-11-23)31(33)34)14-15-29(28)41-20-27-17-26(19-30(38)40-2)32(39)36(27)16-6-9-22-7-4-3-5-8-22;/h3-5,7-8,10-15,18,26-27H,6,9,16-17,19-20H2,1-2H3,(H3,33,34)(H,35,37);1H/t26-,27-;/m0./s1
• InChIKey: VMJPCKOGHDZIBB-WMXJXTQLSA-N
• XLogP: 4.81
• TPSA: 134.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.12
LogP ≤ 5	4.81
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-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The IUPAC name of methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride (CID 22863644) is methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

What is the SMILES notation for methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The canonical SMILES for methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)c(NC(C)=O)c2)cc1.

What is the InChIKey of methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The InChIKey is VMJPCKOGHDZIBB-WMXJXTQLSA-N. The full InChI is InChI=1S/C32H36N4O5.ClH/c1-21(37)35-28-18-25(23-10-12-24(13-11-23)31(33)34)14-15-29(28)41-20-27-17-26(19-30(38)40-2)32(39)36(27)16-6-9-22-7-4-3-5-8-22;/h3-5,7-8,10-15,18,26-27H,6,9,16-17,19-20H2,1-2H3,(H3,33,34)(H,35,37);1H/t26-,27-;/m0./s1.

What are the key properties of methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 593.12 g/mol, XLogP of 4.81, 12 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-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22863644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).