5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid

C26H26N4O4 — CID 22136742

IUPAC5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid
SMILES[H]/N=C(\N)c1ccc2ccc(CN3C(=O)NC(CCCCC(=O)O)(c4ccccc4)C3=O)cc2c1
InChIInChI=1S/C26H26N4O4/c27-23(28)19-12-11-18-10-9-17(14-20(18)15-19)16-30-24(33)26(29-25(30)34,13-5-4-8-22(31)32)21-6-2-1-3-7-21/h1-3,6-7,9-12,14-15H,4-5,8,13,16H2,(H3,27,28)(H,29,34)(H,31,32)
InChIKeyZPLBCYDADVHGPO-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.72
Rot. Bonds9

About 5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid

5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid (PubChem CID 22136742) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid
PubChem CID22136742
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid
SMILES[H]/N=C(\N)c1ccc2ccc(CN3C(=O)NC(CCCCC(=O)O)(c4ccccc4)C3=O)cc2c1
InChIInChI=1S/C26H26N4O4/c27-23(28)19-12-11-18-10-9-17(14-20(18)15-19)16-30-24(33)26(29-25(30)34,13-5-4-8-22(31)32)21-6-2-1-3-7-21/h1-3,6-7,9-12,14-15H,4-5,8,13,16H2,(H3,27,28)(H,29,34)(H,31,32)
InChIKeyZPLBCYDADVHGPO-UHFFFAOYSA-N
XLogP3.72
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid
CID 22136757
4-[[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]methyl]benzamide
CID 40820348
7-[[3-[(3-aminophenyl)methyl]-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide
CID 10322788
7-[(3-benzyl-4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl)methyl]naphthalene-2-carboximidamide
CID 22136703
7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide
CID 22136692
3-benzyl-5-nonyl-5-phenylimidazolidine-2,4-dione
CID 11417958
7-[[3-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide
CID 22136751
4-[(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)methyl]-N-hydroxybenzamide
CID 164617546
(5R)-3-[(4-chlorophenyl)methyl]-5-phenyl-5-propylimidazolidine-2,4-dione
CID 2585401
4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]benzamide
CID 17410105
(5S)-3-[(3-fluorophenyl)methyl]-5-phenyl-5-propylimidazolidine-2,4-dione
CID 7986927
3-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]benzamide
CID 55631679

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid (CID 22136742) is 5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid is [H]/N=C(\N)c1ccc2ccc(CN3C(=O)NC(CCCCC(=O)O)(c4ccccc4)C3=O)cc2c1.
What is the InChIKey of 5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid?
The InChIKey is ZPLBCYDADVHGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c27-23(28)19-12-11-18-10-9-17(14-20(18)15-19)16-30-24(33)26(29-25(30)34,13-5-4-8-22(31)32)21-6-2-1-3-7-21/h1-3,6-7,9-12,14-15H,4-5,8,13,16H2,(H3,27,28)(H,29,34)(H,31,32).
What are the key properties of 5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid?
5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid has a molecular weight of 458.52 g/mol, XLogP of 3.72, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]pentanoic acid is sourced from PubChem (CID 22136742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).