1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride

C29H38ClN3O6 — CID 22867134

About 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride

1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride (PubChem CID 22867134) has the molecular formula C29H38ClN3O6 and a molecular weight of 560.09 g/mol. Its IUPAC name is 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride
• PubChem CID: 22867134
• Molecular Formula: C29H38ClN3O6
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.24
• IUPAC Name: 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC(CCC)OC(=O)C(C)(C)C)C(=O)N3)cc2)cc1
• InChI: InChI=1S/C29H37N3O6.ClH/c1-5-6-25(38-28(35)29(2,3)4)37-24(33)16-21-15-22(32-27(21)34)17-36-23-13-11-19(12-14-23)18-7-9-20(10-8-18)26(30)31;/h7-14,21-22,25H,5-6,15-17H2,1-4H3,(H3,30,31)(H,32,34);1H/t21-,22-,25?;/m0./s1
• InChIKey: VYJLODLSOFSGHT-PZIIXDBUSA-N
• XLogP: 4.59
• TPSA: 140.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride?

The IUPAC name of 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride (CID 22867134) is 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride.

What is the SMILES notation for 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride?

The canonical SMILES for 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC(CCC)OC(=O)C(C)(C)C)C(=O)N3)cc2)cc1.

What is the InChIKey of 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride?

The InChIKey is VYJLODLSOFSGHT-PZIIXDBUSA-N. The full InChI is InChI=1S/C29H37N3O6.ClH/c1-5-6-25(38-28(35)29(2,3)4)37-24(33)16-21-15-22(32-27(21)34)17-36-23-13-11-19(12-14-23)18-7-9-20(10-8-18)26(30)31;/h7-14,21-22,25H,5-6,15-17H2,1-4H3,(H3,30,31)(H,32,34);1H/t21-,22-,25?;/m0./s1.

What are the key properties of 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride?

1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 560.09 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 22867134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).