(2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid

C37H36N2O5 — CID 69127879

About (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid (PubChem CID 69127879) has the molecular formula C37H36N2O5 and a molecular weight of 588.70 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid
• PubChem CID: 69127879
• Molecular Formula: C37H36N2O5
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.26
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid
• SMILES: Cc1cccc(N(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)Cc2ccco2)c1
• InChI: InChI=1S/C37H36N2O5/c1-27-10-7-13-30(24-27)39(26-32-14-8-22-44-32)21-9-23-43-31-19-17-28(18-20-31)25-35(37(41)42)38-34-16-6-5-15-33(34)36(40)29-11-3-2-4-12-29/h2-8,10-20,22,24,35,38H,9,21,23,25-26H2,1H3,(H,41,42)/t35-/m0/s1
• InChIKey: YTXVDXRGEXRCEM-DHUJRADRSA-N
• XLogP: 7.40
• TPSA: 92.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	7.40
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-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid (CID 69127879) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid is Cc1cccc(N(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)Cc2ccco2)c1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid?

The InChIKey is YTXVDXRGEXRCEM-DHUJRADRSA-N. The full InChI is InChI=1S/C37H36N2O5/c1-27-10-7-13-30(24-27)39(26-32-14-8-22-44-32)21-9-23-43-31-19-17-28(18-20-31)25-35(37(41)42)38-34-16-6-5-15-33(34)36(40)29-11-3-2-4-12-29/h2-8,10-20,22,24,35,38H,9,21,23,25-26H2,1H3,(H,41,42)/t35-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid has a molecular weight of 588.70 g/mol, XLogP of 7.40, 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-[3-[N-(furan-2-ylmethyl)-3-methylanilino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).