(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid

C42H36N2O5 — CID 69128354

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 69128354) has the molecular formula C42H36N2O5 and a molecular weight of 648.76 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69128354
• Molecular Formula: C42H36N2O5
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.26
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(Cc2ccccc2)C(=O)c2cccc3ccccc23)cc1)C(=O)O
• InChI: InChI=1S/C42H36N2O5/c45-40(33-15-5-2-6-16-33)37-19-9-10-21-38(37)43-39(42(47)48)28-30-22-24-34(25-23-30)49-27-26-44(29-31-12-3-1-4-13-31)41(46)36-20-11-17-32-14-7-8-18-35(32)36/h1-25,39,43H,26-29H2,(H,47,48)/t39-/m0/s1
• InChIKey: SSZKRJFXZIZVCS-KDXMTYKHSA-N
• XLogP: 7.90
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid (CID 69128354) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(Cc2ccccc2)C(=O)c2cccc3ccccc23)cc1)C(=O)O.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is SSZKRJFXZIZVCS-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H36N2O5/c45-40(33-15-5-2-6-16-33)37-19-9-10-21-38(37)43-39(42(47)48)28-30-22-24-34(25-23-30)49-27-26-44(29-31-12-3-1-4-13-31)41(46)36-20-11-17-32-14-7-8-18-35(32)36/h1-25,39,43H,26-29H2,(H,47,48)/t39-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 648.76 g/mol, XLogP of 7.90, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(naphthalene-1-carbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69128354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).