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

C39H36N2O5 — CID 69125991

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate (PubChem CID 69125991) has the molecular formula C39H36N2O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 69125991
• Molecular Formula: C39H36N2O5
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.26
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCN(C(=O)C2CC2)c2cccc3ccccc23)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C39H36N2O5/c1-45-39(44)35(40-34-16-8-7-15-33(34)37(42)29-11-3-2-4-12-29)26-27-18-22-31(23-19-27)46-25-24-41(38(43)30-20-21-30)36-17-9-13-28-10-5-6-14-32(28)36/h2-19,22-23,30,35,40H,20-21,24-26H2,1H3/t35-/m0/s1
• InChIKey: ZKFVOGZKXDBCLU-DHUJRADRSA-N
• XLogP: 7.09
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
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-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate (CID 69125991) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCN(C(=O)C2CC2)c2cccc3ccccc23)cc1)Nc1ccccc1C(=O)c1ccccc1.

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

The InChIKey is ZKFVOGZKXDBCLU-DHUJRADRSA-N. The full InChI is InChI=1S/C39H36N2O5/c1-45-39(44)35(40-34-16-8-7-15-33(34)37(42)29-11-3-2-4-12-29)26-27-18-22-31(23-19-27)46-25-24-41(38(43)30-20-21-30)36-17-9-13-28-10-5-6-14-32(28)36/h2-19,22-23,30,35,40H,20-21,24-26H2,1H3/t35-/m0/s1.

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate has a molecular weight of 612.73 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-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69125991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).