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

C38H36N2O5S — CID 69126614

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

(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-(2-thiophen-3-ylacetyl)amino]propoxy]phenyl]propanoic acid (PubChem CID 69126614) has the molecular formula C38H36N2O5S and a molecular weight of 632.78 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-(2-thiophen-3-ylacetyl)amino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-(2-thiophen-3-ylacetyl)amino]propoxy]phenyl]propanoic acid
• PubChem CID: 69126614
• Molecular Formula: C38H36N2O5S
• Molecular Weight: 632.78 g/mol
• Exact Mass: 632.23
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-(2-thiophen-3-ylacetyl)amino]propoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Cc2ccsc2)cc1)C(=O)O
• InChI: InChI=1S/C38H36N2O5S/c41-36(25-30-20-23-46-27-30)40(26-29-10-3-1-4-11-29)21-9-22-45-32-18-16-28(17-19-32)24-35(38(43)44)39-34-15-8-7-14-33(34)37(42)31-12-5-2-6-13-31/h1-8,10-20,23,27,35,39H,9,21-22,24-26H2,(H,43,44)/t35-/m0/s1
• InChIKey: QMVULRUCJLPNAC-DHUJRADRSA-N
• XLogP: 7.13
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.78
LogP ≤ 5	7.13
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 (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-(2-thiophen-3-ylacetyl)amino]propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-(2-thiophen-3-ylacetyl)amino]propoxy]phenyl]propanoic acid (CID 69126614) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-(2-thiophen-3-ylacetyl)amino]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-(2-thiophen-3-ylacetyl)amino]propoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Cc2ccsc2)cc1)C(=O)O.

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

The InChIKey is QMVULRUCJLPNAC-DHUJRADRSA-N. The full InChI is InChI=1S/C38H36N2O5S/c41-36(25-30-20-23-46-27-30)40(26-29-10-3-1-4-11-29)21-9-22-45-32-18-16-28(17-19-32)24-35(38(43)44)39-34-15-8-7-14-33(34)37(42)31-12-5-2-6-13-31/h1-8,10-20,23,27,35,39H,9,21-22,24-26H2,(H,43,44)/t35-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-(2-thiophen-3-ylacetyl)amino]propoxy]phenyl]propanoic acid has a molecular weight of 632.78 g/mol, XLogP of 7.13, 16 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-[3-[benzyl-(2-thiophen-3-ylacetyl)amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69126614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).