3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid

C23H25ClN4O5 — CID 22122259

IUPAC3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCN(C(CC(=O)O)c3ccc(Cl)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C23H25ClN4O5/c24-17-6-2-15(3-7-17)19(14-20(29)30)28-12-11-27(22(31)23(28)32)10-1-13-33-18-8-4-16(5-9-18)21(25)26/h2-9,19H,1,10-14H2,(H3,25,26)(H,29,30)
InChIKeyJKMOVKBQQNJFET-UHFFFAOYSA-N
MW472.93 g/mol
LogP2.28
Rot. Bonds10

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

3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid (PubChem CID 22122259) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid
PubChem CID22122259
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCN(C(CC(=O)O)c3ccc(Cl)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C23H25ClN4O5/c24-17-6-2-15(3-7-17)19(14-20(29)30)28-12-11-27(22(31)23(28)32)10-1-13-33-18-8-4-16(5-9-18)21(25)26/h2-9,19H,1,10-14H2,(H3,25,26)(H,29,30)
InChIKeyJKMOVKBQQNJFET-UHFFFAOYSA-N
XLogP2.28
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid (CID 22122259) is 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid is [H]/N=C(\N)c1ccc(OCCCN2CCN(C(CC(=O)O)c3ccc(Cl)cc3)C(=O)C2=O)cc1.
What is the InChIKey of 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is JKMOVKBQQNJFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c24-17-6-2-15(3-7-17)19(14-20(29)30)28-12-11-27(22(31)23(28)32)10-1-13-33-18-8-4-16(5-9-18)21(25)26/h2-9,19H,1,10-14H2,(H3,25,26)(H,29,30).
What are the key properties of 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid?
3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 472.93 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 22122259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).