2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid

C40H33N3O4 — CID 68643333

About 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid (PubChem CID 68643333) has the molecular formula C40H33N3O4 and a molecular weight of 619.72 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid
• PubChem CID: 68643333
• Molecular Formula: C40H33N3O4
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.25
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid
• SMILES: Cc1c(NC(=O)Nc2cccc(-c3ccc(CC(Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c2)ccc2ccccc12
• InChI: InChI=1S/C40H33N3O4/c1-26-33-15-6-5-10-29(33)22-23-35(26)43-40(47)41-32-14-9-13-31(25-32)28-20-18-27(19-21-28)24-37(39(45)46)42-36-17-8-7-16-34(36)38(44)30-11-3-2-4-12-30/h2-23,25,37,42H,24H2,1H3,(H,45,46)(H2,41,43,47)
• InChIKey: IWAIGUXWGMMGGN-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid (CID 68643333) is 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid is Cc1c(NC(=O)Nc2cccc(-c3ccc(CC(Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c2)ccc2ccccc12.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid?

The InChIKey is IWAIGUXWGMMGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N3O4/c1-26-33-15-6-5-10-29(33)22-23-35(26)43-40(47)41-32-14-9-13-31(25-32)28-20-18-27(19-21-28)24-37(39(45)46)42-36-17-8-7-16-34(36)38(44)30-11-3-2-4-12-30/h2-23,25,37,42H,24H2,1H3,(H,45,46)(H2,41,43,47).

What are the key properties of 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid has a molecular weight of 619.72 g/mol, XLogP of 8.80, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[3-[(1-methylnaphthalen-2-yl)carbamoylamino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 68643333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).