4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

C30H26N2O5 — CID 504950

IUPAC4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESCN(Cc1ccccc1)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C30H26N2O5/c1-31(19-21-8-3-2-4-9-21)29(35)25-12-7-13-26(17-25)32(28(34)18-27(33)30(36)37)20-22-14-15-23-10-5-6-11-24(23)16-22/h2-17H,18-20H2,1H3,(H,36,37)
InChIKeyRLJYIMITSZXZJA-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.69
Rot. Bonds9

About 4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 504950) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
PubChem CID504950
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESCN(Cc1ccccc1)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C30H26N2O5/c1-31(19-21-8-3-2-4-9-21)29(35)25-12-7-13-26(17-25)32(28(34)18-27(33)30(36)37)20-22-14-15-23-10-5-6-11-24(23)16-22/h2-17H,18-20H2,1H3,(H,36,37)
InChIKeyRLJYIMITSZXZJA-UHFFFAOYSA-N
XLogP4.69
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (CID 504950) is 4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is CN(Cc1ccccc1)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1.
What is the InChIKey of 4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The InChIKey is RLJYIMITSZXZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-31(19-21-8-3-2-4-9-21)29(35)25-12-7-13-26(17-25)32(28(34)18-27(33)30(36)37)20-22-14-15-23-10-5-6-11-24(23)16-22/h2-17H,18-20H2,1H3,(H,36,37).
What are the key properties of 4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 494.55 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).