methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate

C36H35FN2O5 — CID 69125846

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate (PubChem CID 69125846) has the molecular formula C36H35FN2O5 and a molecular weight of 594.68 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate
• PubChem CID: 69125846
• Molecular Formula: C36H35FN2O5
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.25
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCCN(C(=O)C2CC2)c2cccc(F)c2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C36H35FN2O5/c1-43-36(42)33(38-32-14-6-5-13-31(32)34(40)26-9-3-2-4-10-26)23-25-15-19-30(20-16-25)44-22-8-21-39(35(41)27-17-18-27)29-12-7-11-28(37)24-29/h2-7,9-16,19-20,24,27,33,38H,8,17-18,21-23H2,1H3/t33-/m0/s1
• InChIKey: LKNGEAOQQGBYPB-XIFFEERXSA-N
• XLogP: 6.47
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
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-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate (CID 69125846) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCN(C(=O)C2CC2)c2cccc(F)c2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate?

The InChIKey is LKNGEAOQQGBYPB-XIFFEERXSA-N. The full InChI is InChI=1S/C36H35FN2O5/c1-43-36(42)33(38-32-14-6-5-13-31(32)34(40)26-9-3-2-4-10-26)23-25-15-19-30(20-16-25)44-22-8-21-39(35(41)27-17-18-27)29-12-7-11-28(37)24-29/h2-7,9-16,19-20,24,27,33,38H,8,17-18,21-23H2,1H3/t33-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate has a molecular weight of 594.68 g/mol, XLogP of 6.47, 14 rotatable bonds, 1 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-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69125846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).