methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate

C38H40N2O5 — CID 69128332

About methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate (PubChem CID 69128332) has the molecular formula C38H40N2O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate
• PubChem CID: 69128332
• Molecular Formula: C38H40N2O5
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.29
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCCNc2ccccc2C(=O)C2CCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C38H40N2O5/c1-44-38(43)35(40-34-19-10-8-17-32(34)37(42)28-12-3-2-4-13-28)26-27-20-22-30(23-21-27)45-25-11-24-39-33-18-9-7-16-31(33)36(41)29-14-5-6-15-29/h2-4,7-10,12-13,16-23,29,35,39-40H,5-6,11,14-15,24-26H2,1H3
• InChIKey: XVIWBSCOTFEVTA-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate (CID 69128332) is methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCCNc2ccccc2C(=O)C2CCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate?

The InChIKey is XVIWBSCOTFEVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O5/c1-44-38(43)35(40-34-19-10-8-17-32(34)37(42)28-12-3-2-4-13-28)26-27-20-22-30(23-21-27)45-25-11-24-39-33-18-9-7-16-31(33)36(41)29-14-5-6-15-29/h2-4,7-10,12-13,16-23,29,35,39-40H,5-6,11,14-15,24-26H2,1H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate has a molecular weight of 604.75 g/mol, XLogP of 7.37, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69128332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).