2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid

C22H39N3O13 — CID 176706962

About 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 176706962) has the molecular formula C22H39N3O13 and a molecular weight of 553.56 g/mol. Its IUPAC name is 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 176706962
• Molecular Formula: C22H39N3O13
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.25
• IUPAC Name: 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: O=CNC(CC(=O)NCCOCCOCCOCC(=O)O)CC(=O)NCCOCCOCCOCC(=O)O
• InChI: InChI=1S/C22H39N3O13/c26-17-25-18(13-19(27)23-1-3-33-5-7-35-9-11-37-15-21(29)30)14-20(28)24-2-4-34-6-8-36-10-12-38-16-22(31)32/h17-18H,1-16H2,(H,23,27)(H,24,28)(H,25,26)(H,29,30)(H,31,32)
• InChIKey: SAHLBAJLQFHCSP-UHFFFAOYSA-N
• XLogP: -2.62
• TPSA: 217.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid (CID 176706962) is 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid is O=CNC(CC(=O)NCCOCCOCCOCC(=O)O)CC(=O)NCCOCCOCCOCC(=O)O.

What is the InChIKey of 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is SAHLBAJLQFHCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O13/c26-17-25-18(13-19(27)23-1-3-33-5-7-35-9-11-37-15-21(29)30)14-20(28)24-2-4-34-6-8-36-10-12-38-16-22(31)32/h17-18H,1-16H2,(H,23,27)(H,24,28)(H,25,26)(H,29,30)(H,31,32).

What are the key properties of 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 553.56 g/mol, XLogP of -2.62, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 176706962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).