3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid

C30H38N2O11 — CID 164994487

About 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid

3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid (PubChem CID 164994487) has the molecular formula C30H38N2O11 and a molecular weight of 602.64 g/mol. Its IUPAC name is 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid
• PubChem CID: 164994487
• Molecular Formula: C30H38N2O11
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.25
• IUPAC Name: 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid
• SMILES: O=C(O)CCOCCCC(=O)c1cc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc(C(=O)CCCOCCC(=O)O)c1
• InChI: InChI=1S/C30H38N2O11/c33-24(6-4-14-42-16-11-29(38)39)21-18-22(25(34)7-5-15-43-17-12-30(40)41)20-23(19-21)31-26(35)8-2-1-3-13-32-27(36)9-10-28(32)37/h9-10,18-20H,1-8,11-17H2,(H,31,35)(H,38,39)(H,40,41)
• InChIKey: WIOUGFLECWTMQY-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 193.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid?

The IUPAC name of 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid (CID 164994487) is 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid.

What is the SMILES notation for 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid?

The canonical SMILES for 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid is O=C(O)CCOCCCC(=O)c1cc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc(C(=O)CCCOCCC(=O)O)c1.

What is the InChIKey of 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid?

The InChIKey is WIOUGFLECWTMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O11/c33-24(6-4-14-42-16-11-29(38)39)21-18-22(25(34)7-5-15-43-17-12-30(40)41)20-23(19-21)31-26(35)8-2-1-3-13-32-27(36)9-10-28(32)37/h9-10,18-20H,1-8,11-17H2,(H,31,35)(H,38,39)(H,40,41).

What are the key properties of 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid?

3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid has a molecular weight of 602.64 g/mol, XLogP of 3.02, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid is sourced from PubChem (CID 164994487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).