2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

C34H63N7O16 — CID 22943944

About 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 22943944) has the molecular formula C34H63N7O16 and a molecular weight of 825.91 g/mol. Its IUPAC name is 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 22943944
• Molecular Formula: C34H63N7O16
• Molecular Weight: 825.91 g/mol
• Exact Mass: 825.43
• IUPAC Name: 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: CC(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCNC(C)=O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C34H63N7O16/c1-28(42)35-3-11-52-15-19-56-21-17-54-13-5-37-30(44)23-40(26-33(48)49)9-7-39(25-32(46)47)8-10-41(27-34(50)51)24-31(45)38-6-14-55-18-22-57-20-16-53-12-4-36-29(2)43/h3-27H2,1-2H3,(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,46,47)(H,48,49)(H,50,51)
• InChIKey: OBHXCWKQBFEFRX-UHFFFAOYSA-N
• XLogP: -4.25
• TPSA: 293.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.91
LogP ≤ 5	-4.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (CID 22943944) is 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is CC(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCNC(C)=O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is OBHXCWKQBFEFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63N7O16/c1-28(42)35-3-11-52-15-19-56-21-17-54-13-5-37-30(44)23-40(26-33(48)49)9-7-39(25-32(46)47)8-10-41(27-34(50)51)24-31(45)38-6-14-55-18-22-57-20-16-53-12-4-36-29(2)43/h3-27H2,1-2H3,(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,46,47)(H,48,49)(H,50,51).

What are the key properties of 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 825.91 g/mol, XLogP of -4.25, 40 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 22943944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).