methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate

C39H42N2O5 — CID 69128695

About methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate (PubChem CID 69128695) has the molecular formula C39H42N2O5 and a molecular weight of 618.77 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 69128695
• Molecular Formula: C39H42N2O5
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.31
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCNC(=O)C2(Cc3ccccc3)CCCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C39H42N2O5/c1-45-37(43)35(41-34-18-10-9-17-33(34)36(42)31-15-7-3-8-16-31)27-29-19-21-32(22-20-29)46-26-25-40-38(44)39(23-11-4-12-24-39)28-30-13-5-2-6-14-30/h2-3,5-10,13-22,35,41H,4,11-12,23-28H2,1H3,(H,40,44)
• InChIKey: BUIAFLPCFHTINL-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	6.80
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-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate (CID 69128695) is methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCNC(=O)C2(Cc3ccccc3)CCCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate?

The InChIKey is BUIAFLPCFHTINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O5/c1-45-37(43)35(41-34-18-10-9-17-33(34)36(42)31-15-7-3-8-16-31)27-29-19-21-32(22-20-29)46-26-25-40-38(44)39(23-11-4-12-24-39)28-30-13-5-2-6-14-30/h2-3,5-10,13-22,35,41H,4,11-12,23-28H2,1H3,(H,40,44).

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 618.77 g/mol, XLogP of 6.80, 14 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-[(1-benzylcyclohexanecarbonyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69128695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).