methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate

C40H46N2O5 — CID 69125663

About methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate (PubChem CID 69125663) has the molecular formula C40H46N2O5 and a molecular weight of 634.82 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate
• PubChem CID: 69125663
• Molecular Formula: C40H46N2O5
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.34
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate
• SMILES: CCCCCCC(Cc1ccccc1)C(=O)NCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1
• InChI: InChI=1S/C40H46N2O5/c1-3-4-5-10-19-33(28-30-15-8-6-9-16-30)39(44)41-26-27-47-34-24-22-31(23-25-34)29-37(40(45)46-2)42-36-21-14-13-20-35(36)38(43)32-17-11-7-12-18-32/h6-9,11-18,20-25,33,37,42H,3-5,10,19,26-29H2,1-2H3,(H,41,44)
• InChIKey: BQMZTNBMHQHBOJ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate (CID 69125663) is methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate is CCCCCCC(Cc1ccccc1)C(=O)NCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate?

The InChIKey is BQMZTNBMHQHBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O5/c1-3-4-5-10-19-33(28-30-15-8-6-9-16-30)39(44)41-26-27-47-34-24-22-31(23-25-34)29-37(40(45)46-2)42-36-21-14-13-20-35(36)38(43)32-17-11-7-12-18-32/h6-9,11-18,20-25,33,37,42H,3-5,10,19,26-29H2,1-2H3,(H,41,44).

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate has a molecular weight of 634.82 g/mol, XLogP of 7.44, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate is sourced from PubChem (CID 69125663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).