methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate

C36H38N2O5 — CID 69125941

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate (PubChem CID 69125941) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate
• PubChem CID: 69125941
• Molecular Formula: C36H38N2O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.28
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate
• SMILES: CCC(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1cccc(C)c1
• InChI: InChI=1S/C36H38N2O5/c1-4-34(39)38(29-15-10-12-26(2)24-29)22-11-23-43-30-20-18-27(19-21-30)25-33(36(41)42-3)37-32-17-9-8-16-31(32)35(40)28-13-6-5-7-14-28/h5-10,12-21,24,33,37H,4,11,22-23,25H2,1-3H3/t33-/m0/s1
• InChIKey: HGGMPEFMDAETRR-XIFFEERXSA-N
• XLogP: 6.63
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
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-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate (CID 69125941) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate is CCC(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1cccc(C)c1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate?

The InChIKey is HGGMPEFMDAETRR-XIFFEERXSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-4-34(39)38(29-15-10-12-26(2)24-29)22-11-23-43-30-20-18-27(19-21-30)25-33(36(41)42-3)37-32-17-9-8-16-31(32)35(40)28-13-6-5-7-14-28/h5-10,12-21,24,33,37H,4,11,22-23,25H2,1-3H3/t33-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate has a molecular weight of 578.71 g/mol, XLogP of 6.63, 14 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-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate is sourced from PubChem (CID 69125941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).