methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate

C38H42N2O5 — CID 69127471

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate (PubChem CID 69127471) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate
• PubChem CID: 69127471
• Molecular Formula: C38H42N2O5
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.31
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCNC(=O)CCCCCCc2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C38H42N2O5/c1-44-38(43)35(40-34-20-13-12-19-33(34)37(42)31-17-9-5-10-18-31)28-30-22-24-32(25-23-30)45-27-26-39-36(41)21-11-3-2-6-14-29-15-7-4-8-16-29/h4-5,7-10,12-13,15-20,22-25,35,40H,2-3,6,11,14,21,26-28H2,1H3,(H,39,41)/t35-/m0/s1
• InChIKey: JFPJYVWPSGRQMX-DHUJRADRSA-N
• XLogP: 6.80
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	6.80
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 methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate (CID 69127471) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCNC(=O)CCCCCCc2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate?

The InChIKey is JFPJYVWPSGRQMX-DHUJRADRSA-N. The full InChI is InChI=1S/C38H42N2O5/c1-44-38(43)35(40-34-20-13-12-19-33(34)37(42)31-17-9-5-10-18-31)28-30-22-24-32(25-23-30)45-27-26-39-36(41)21-11-3-2-6-14-29-15-7-4-8-16-29/h4-5,7-10,12-13,15-20,22-25,35,40H,2-3,6,11,14,21,26-28H2,1H3,(H,39,41)/t35-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate has a molecular weight of 606.76 g/mol, XLogP of 6.80, 18 rotatable bonds, 2 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-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate is sourced from PubChem (CID 69127471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).