methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate

C38H36N2O5 — CID 69127701

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate (PubChem CID 69127701) has the molecular formula C38H36N2O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 69127701
• Molecular Formula: C38H36N2O5
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.26
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate
• SMILES: CCC(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C38H36N2O5/c1-3-36(41)40(35-19-11-15-28-12-7-8-16-31(28)35)24-25-45-30-22-20-27(21-23-30)26-34(38(43)44-2)39-33-18-10-9-17-32(33)37(42)29-13-5-4-6-14-29/h4-23,34,39H,3,24-26H2,1-2H3/t34-/m0/s1
• InChIKey: VBPFZGGYXUMCRN-UMSFTDKQSA-N
• XLogP: 7.09
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
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 methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate (CID 69127701) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate is CCC(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1cccc2ccccc12.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate?

The InChIKey is VBPFZGGYXUMCRN-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H36N2O5/c1-3-36(41)40(35-19-11-15-28-12-7-8-16-31(28)35)24-25-45-30-22-20-27(21-23-30)26-34(38(43)44-2)39-33-18-10-9-17-32(33)37(42)29-13-5-4-6-14-29/h4-23,34,39H,3,24-26H2,1-2H3/t34-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 600.72 g/mol, XLogP of 7.09, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[naphthalen-1-yl(propanoyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69127701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).