8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid

C29H32N4O4 — CID 22136757

IUPAC8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid
SMILES[H]/N=C(\N)c1ccc2ccc(CN3C(=O)NC(CCCCCCCC(=O)O)(c4ccccc4)C3=O)cc2c1
InChIInChI=1S/C29H32N4O4/c30-26(31)22-15-14-21-13-12-20(17-23(21)18-22)19-33-27(36)29(32-28(33)37,24-9-5-4-6-10-24)16-8-3-1-2-7-11-25(34)35/h4-6,9-10,12-15,17-18H,1-3,7-8,11,16,19H2,(H3,30,31)(H,32,37)(H,34,35)
InChIKeyBZWJNIBNNYDEAO-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.89
Rot. Bonds12

About 8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid

8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid (PubChem CID 22136757) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid.

Molecular Properties

Compound Name8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid
PubChem CID22136757
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid
SMILES[H]/N=C(\N)c1ccc2ccc(CN3C(=O)NC(CCCCCCCC(=O)O)(c4ccccc4)C3=O)cc2c1
InChIInChI=1S/C29H32N4O4/c30-26(31)22-15-14-21-13-12-20(17-23(21)18-22)19-33-27(36)29(32-28(33)37,24-9-5-4-6-10-24)16-8-3-1-2-7-11-25(34)35/h4-6,9-10,12-15,17-18H,1-3,7-8,11,16,19H2,(H3,30,31)(H,32,37)(H,34,35)
InChIKeyBZWJNIBNNYDEAO-UHFFFAOYSA-N
XLogP4.89
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid?
The IUPAC name of 8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid (CID 22136757) is 8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid.
What is the SMILES notation for 8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid?
The canonical SMILES for 8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid is [H]/N=C(\N)c1ccc2ccc(CN3C(=O)NC(CCCCCCCC(=O)O)(c4ccccc4)C3=O)cc2c1.
What is the InChIKey of 8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid?
The InChIKey is BZWJNIBNNYDEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c30-26(31)22-15-14-21-13-12-20(17-23(21)18-22)19-33-27(36)29(32-28(33)37,24-9-5-4-6-10-24)16-8-3-1-2-7-11-25(34)35/h4-6,9-10,12-15,17-18H,1-3,7-8,11,16,19H2,(H3,30,31)(H,32,37)(H,34,35).
What are the key properties of 8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid?
8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid has a molecular weight of 500.60 g/mol, XLogP of 4.89, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]octanoic acid is sourced from PubChem (CID 22136757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).