3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid

C29H38N2O5S — CID 19598021

About 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid

3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid (PubChem CID 19598021) has the molecular formula C29H38N2O5S and a molecular weight of 526.70 g/mol. Its IUPAC name is 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid
• PubChem CID: 19598021
• Molecular Formula: C29H38N2O5S
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.25
• IUPAC Name: 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid
• SMILES: CSc1ccc(/C=C/CCCCOc2ccc(NC(=O)CCCC(=O)N(C)C)cc2CCC(=O)O)cc1
• InChI: InChI=1S/C29H38N2O5S/c1-31(2)28(33)11-8-10-27(32)30-24-15-18-26(23(21-24)14-19-29(34)35)36-20-7-5-4-6-9-22-12-16-25(37-3)17-13-22/h6,9,12-13,15-18,21H,4-5,7-8,10-11,14,19-20H2,1-3H3,(H,30,32)(H,34,35)/b9-6+
• InChIKey: OJBHWLVOQMMUPN-RMKNXTFCSA-N
• XLogP: 5.89
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid?

The IUPAC name of 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid (CID 19598021) is 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid is CSc1ccc(/C=C/CCCCOc2ccc(NC(=O)CCCC(=O)N(C)C)cc2CCC(=O)O)cc1.

What is the InChIKey of 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid?

The InChIKey is OJBHWLVOQMMUPN-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H38N2O5S/c1-31(2)28(33)11-8-10-27(32)30-24-15-18-26(23(21-24)14-19-29(34)35)36-20-7-5-4-6-9-22-12-16-25(37-3)17-13-22/h6,9,12-13,15-18,21H,4-5,7-8,10-11,14,19-20H2,1-3H3,(H,30,32)(H,34,35)/b9-6+.

What are the key properties of 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid?

3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid has a molecular weight of 526.70 g/mol, XLogP of 5.89, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 19598021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).