4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid

C27H49N3O13 — CID 88854640

About 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid

4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid (PubChem CID 88854640) has the molecular formula C27H49N3O13 and a molecular weight of 623.70 g/mol. Its IUPAC name is 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid
• PubChem CID: 88854640
• Molecular Formula: C27H49N3O13
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.33
• IUPAC Name: 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid
• SMILES: COCCOCCC(=O)NC(CC(=O)NCCOCCOCCCC(=O)O)CC(=O)NCCOCCOCCCC(=O)O
• InChI: InChI=1S/C27H49N3O13/c1-38-14-15-41-11-6-23(31)30-22(20-24(32)28-7-12-42-18-16-39-9-2-4-26(34)35)21-25(33)29-8-13-43-19-17-40-10-3-5-27(36)37/h22H,2-21H2,1H3,(H,28,32)(H,29,33)(H,30,31)(H,34,35)(H,36,37)
• InChIKey: WPOOWHVLLKHQSO-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 217.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid?

The IUPAC name of 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid (CID 88854640) is 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid.

What is the SMILES notation for 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid?

The canonical SMILES for 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid is COCCOCCC(=O)NC(CC(=O)NCCOCCOCCCC(=O)O)CC(=O)NCCOCCOCCCC(=O)O.

What is the InChIKey of 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid?

The InChIKey is WPOOWHVLLKHQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N3O13/c1-38-14-15-41-11-6-23(31)30-22(20-24(32)28-7-12-42-18-16-39-9-2-4-26(34)35)21-25(33)29-8-13-43-19-17-40-10-3-5-27(36)37/h22H,2-21H2,1H3,(H,28,32)(H,29,33)(H,30,31)(H,34,35)(H,36,37).

What are the key properties of 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid?

4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid has a molecular weight of 623.70 g/mol, XLogP of -0.67, 31 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid is sourced from PubChem (CID 88854640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).