(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid

C37H34N2O5S — CID 69125577

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 69125577) has the molecular formula C37H34N2O5S and a molecular weight of 618.76 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69125577
• Molecular Formula: C37H34N2O5S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.22
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(Cc2ccccc2)C(=O)Cc2cccs2)cc1)C(=O)O
• InChI: InChI=1S/C37H34N2O5S/c40-35(25-31-14-9-23-45-31)39(26-28-10-3-1-4-11-28)21-22-44-30-19-17-27(18-20-30)24-34(37(42)43)38-33-16-8-7-15-32(33)36(41)29-12-5-2-6-13-29/h1-20,23,34,38H,21-22,24-26H2,(H,42,43)/t34-/m0/s1
• InChIKey: MGJSAASLCBQRJI-UMSFTDKQSA-N
• XLogP: 6.74
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid (CID 69125577) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(Cc2ccccc2)C(=O)Cc2cccs2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is MGJSAASLCBQRJI-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H34N2O5S/c40-35(25-31-14-9-23-45-31)39(26-28-10-3-1-4-11-28)21-22-44-30-19-17-27(18-20-30)24-34(37(42)43)38-33-16-8-7-15-32(33)36(41)29-12-5-2-6-13-29/h1-20,23,34,38H,21-22,24-26H2,(H,42,43)/t34-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 618.76 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl-(2-thiophen-2-ylacetyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69125577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).