methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate

C37H39FN2O5 — CID 69126571

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate (PubChem CID 69126571) has the molecular formula C37H39FN2O5 and a molecular weight of 610.73 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate
• PubChem CID: 69126571
• Molecular Formula: C37H39FN2O5
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.28
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCCNC(=O)CCCCc2ccccc2F)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C37H39FN2O5/c1-44-37(43)34(40-33-18-9-7-16-31(33)36(42)29-14-3-2-4-15-29)26-27-20-22-30(23-21-27)45-25-11-24-39-35(41)19-10-6-13-28-12-5-8-17-32(28)38/h2-5,7-9,12,14-18,20-23,34,40H,6,10-11,13,19,24-26H2,1H3,(H,39,41)/t34-/m0/s1
• InChIKey: NKVJTYFEIOFIBC-UMSFTDKQSA-N
• XLogP: 6.55
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	6.55
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 (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate (CID 69126571) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCNC(=O)CCCCc2ccccc2F)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate?

The InChIKey is NKVJTYFEIOFIBC-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H39FN2O5/c1-44-37(43)34(40-33-18-9-7-16-31(33)36(42)29-14-3-2-4-15-29)26-27-20-22-30(23-21-27)45-25-11-24-39-35(41)19-10-6-13-28-12-5-8-17-32(28)38/h2-5,7-9,12,14-18,20-23,34,40H,6,10-11,13,19,24-26H2,1H3,(H,39,41)/t34-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate has a molecular weight of 610.73 g/mol, XLogP of 6.55, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69126571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).