2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid

C24H27FN4O5 — CID 67554940

IUPAC2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCCN2CCN(C(Cc3ccc(F)cc3)C(=O)O)C(=O)C2=O)cc1
InChIInChI=1S/C24H27FN4O5/c25-18-7-3-16(4-8-18)15-20(24(32)33)29-13-12-28(22(30)23(29)31)11-1-2-14-34-19-9-5-17(6-10-19)21(26)27/h3-10,20H,1-2,11-15H2,(H3,26,27)(H,32,33)
InChIKeyOISPEWRWMWJOIL-UHFFFAOYSA-N
MW470.50 g/mol
LogP1.64
Rot. Bonds11

About 2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid

2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 67554940) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID67554940
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCCN2CCN(C(Cc3ccc(F)cc3)C(=O)O)C(=O)C2=O)cc1
InChIInChI=1S/C24H27FN4O5/c25-18-7-3-16(4-8-18)15-20(24(32)33)29-13-12-28(22(30)23(29)31)11-1-2-14-34-19-9-5-17(6-10-19)21(26)27/h3-10,20H,1-2,11-15H2,(H3,26,27)(H,32,33)
InChIKeyOISPEWRWMWJOIL-UHFFFAOYSA-N
XLogP1.64
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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
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-thiophen-3-ylpropanoic acid
CID 22122279
3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid
CID 22122315
ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate
CID 58996541
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid
CID 57321305
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid (CID 67554940) is 2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid is [H]/N=C(\N)c1ccc(OCCCCN2CCN(C(Cc3ccc(F)cc3)C(=O)O)C(=O)C2=O)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is OISPEWRWMWJOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5/c25-18-7-3-16(4-8-18)15-20(24(32)33)29-13-12-28(22(30)23(29)31)11-1-2-14-34-19-9-5-17(6-10-19)21(26)27/h3-10,20H,1-2,11-15H2,(H3,26,27)(H,32,33).
What are the key properties of 2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid?
2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 470.50 g/mol, XLogP of 1.64, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 67554940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).