3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride

C27H26ClN3O4 — CID 18991025

IUPAC3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CC(=O)C(Cc3ccccc3)(c3ccc(CCC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C27H25N3O4.ClH/c28-25(29)20-9-13-22(14-10-20)30-17-23(31)27(26(30)34,16-19-4-2-1-3-5-19)21-11-6-18(7-12-21)8-15-24(32)33;/h1-7,9-14H,8,15-17H2,(H3,28,29)(H,32,33);1H
InChIKeyROFCFLXRMKROHI-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.51
Rot. Bonds8

About 3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride

3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 18991025) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride
PubChem CID18991025
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CC(=O)C(Cc3ccccc3)(c3ccc(CCC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C27H25N3O4.ClH/c28-25(29)20-9-13-22(14-10-20)30-17-23(31)27(26(30)34,16-19-4-2-1-3-5-19)21-11-6-18(7-12-21)8-15-24(32)33;/h1-7,9-14H,8,15-17H2,(H3,28,29)(H,32,33);1H
InChIKeyROFCFLXRMKROHI-UHFFFAOYSA-N
XLogP3.51
TPSA124.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride
CID 18990985
3-[4-[5-(4-carbamimidoylphenyl)-1-oxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoic acid
CID 10384655
3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride
CID 18991007
4-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]butanoic acid;hydrochloride
CID 18990849
3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid
CID 54296148
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424
methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 57267910
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346
3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
CID 160953313

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride (CID 18991025) is 3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N2CC(=O)C(Cc3ccccc3)(c3ccc(CCC(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is ROFCFLXRMKROHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4.ClH/c28-25(29)20-9-13-22(14-10-20)30-17-23(31)27(26(30)34,16-19-4-2-1-3-5-19)21-11-6-18(7-12-21)8-15-24(32)33;/h1-7,9-14H,8,15-17H2,(H3,28,29)(H,32,33);1H.
What are the key properties of 3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride?
3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 491.98 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 18991025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).