3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid

C21H24N4O5S — CID 22122279

IUPAC3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCN(C(CC(=O)O)c3ccsc3)C(=O)C2=O)cc1
InChIInChI=1S/C21H24N4O5S/c22-19(23)14-2-4-16(5-3-14)30-10-1-7-24-8-9-25(21(29)20(24)28)17(12-18(26)27)15-6-11-31-13-15/h2-6,11,13,17H,1,7-10,12H2,(H3,22,23)(H,26,27)
InChIKeyVHYDINHDJMBFNZ-UHFFFAOYSA-N
MW444.51 g/mol
LogP1.69
Rot. Bonds10

About 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid

3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid (PubChem CID 22122279) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid
PubChem CID22122279
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCN(C(CC(=O)O)c3ccsc3)C(=O)C2=O)cc1
InChIInChI=1S/C21H24N4O5S/c22-19(23)14-2-4-16(5-3-14)30-10-1-7-24-8-9-25(21(29)20(24)28)17(12-18(26)27)15-6-11-31-13-15/h2-6,11,13,17H,1,7-10,12H2,(H3,22,23)(H,26,27)
InChIKeyVHYDINHDJMBFNZ-UHFFFAOYSA-N
XLogP1.69
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid
CID 22122259
3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid
CID 22122315
4-[3-(4-methyl-2,3-dioxopiperazin-1-yl)propoxy]benzenecarboximidamide
CID 58996494
3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide
CID 10238663
2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 67554940
3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid
CID 22122240
ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate
CID 58996541
3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid
CID 67553861
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
CID 22122237
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid (CID 22122279) is 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid is [H]/N=C(\N)c1ccc(OCCCN2CCN(C(CC(=O)O)c3ccsc3)C(=O)C2=O)cc1.
What is the InChIKey of 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid?
The InChIKey is VHYDINHDJMBFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c22-19(23)14-2-4-16(5-3-14)30-10-1-7-24-8-9-25(21(29)20(24)28)17(12-18(26)27)15-6-11-31-13-15/h2-6,11,13,17H,1,7-10,12H2,(H3,22,23)(H,26,27).
What are the key properties of 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid?
3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid has a molecular weight of 444.51 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 22122279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).