2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc

C28H40N6O12S2Zn — CID 56669476

About 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc

2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc (PubChem CID 56669476) has the molecular formula C28H40N6O12S2Zn and a molecular weight of 782.18 g/mol. Its IUPAC name is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc
• PubChem CID: 56669476
• Molecular Formula: C28H40N6O12S2Zn
• Molecular Weight: 782.18 g/mol
• Exact Mass: 780.14
• IUPAC Name: 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc
• SMILES: NS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
• InChI: InChI=1S/C28H40N6O12S2.Zn/c29-47(41,42)23-5-1-21(2-6-23)15-31-25(35)17-33(19-27(37)38)9-11-45-13-14-46-12-10-34(20-28(39)40)18-26(36)32-16-22-3-7-24(8-4-22)48(30,43)44;/h1-8H,9-20H2,(H,31,35)(H,32,36)(H,37,38)(H,39,40)(H2,29,41,42)(H2,30,43,44)
• InChIKey: BZLJJVJVFFCGLL-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 278.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.18
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc?

The IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc (CID 56669476) is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc.

What is the SMILES notation for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc?

The canonical SMILES for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc is NS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn].

What is the InChIKey of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc?

The InChIKey is BZLJJVJVFFCGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O12S2.Zn/c29-47(41,42)23-5-1-21(2-6-23)15-31-25(35)17-33(19-27(37)38)9-11-45-13-14-46-12-10-34(20-28(39)40)18-26(36)32-16-22-3-7-24(8-4-22)48(30,43)44;/h1-8H,9-20H2,(H,31,35)(H,32,36)(H,37,38)(H,39,40)(H2,29,41,42)(H2,30,43,44);.

What are the key properties of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc?

2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc has a molecular weight of 782.18 g/mol, XLogP of -2.28, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc is sourced from PubChem (CID 56669476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).