methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate

C39H34N2O4 — CID 10121358

About methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate

methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate (PubChem CID 10121358) has the molecular formula C39H34N2O4 and a molecular weight of 594.71 g/mol. Its IUPAC name is methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate
• PubChem CID: 10121358
• Molecular Formula: C39H34N2O4
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.25
• IUPAC Name: methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCN2c3ccccc3C=Cc3ccccc32)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C39H34N2O4/c1-44-39(43)35(40-34-16-8-7-15-33(34)38(42)31-13-3-2-4-14-31)27-28-19-23-32(24-20-28)45-26-25-41-36-17-9-5-11-29(36)21-22-30-12-6-10-18-37(30)41/h2-24,35,40H,25-27H2,1H3/t35-/m0/s1
• InChIKey: GDNPOIAIEPHBJJ-DHUJRADRSA-N
• XLogP: 7.81
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	7.81
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate?

The IUPAC name of methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate (CID 10121358) is methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate.

What is the SMILES notation for methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate?

The canonical SMILES for methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate is COC(=O)[C@H](Cc1ccc(OCCN2c3ccccc3C=Cc3ccccc32)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate?

The InChIKey is GDNPOIAIEPHBJJ-DHUJRADRSA-N. The full InChI is InChI=1S/C39H34N2O4/c1-44-39(43)35(40-34-16-8-7-15-33(34)38(42)31-13-3-2-4-14-31)27-28-19-23-32(24-20-28)45-26-25-41-36-17-9-5-11-29(36)21-22-30-12-6-10-18-37(30)41/h2-24,35,40H,25-27H2,1H3/t35-/m0/s1.

What are the key properties of methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate?

methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate has a molecular weight of 594.71 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate is sourced from PubChem (CID 10121358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).