2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid

C23H32N4O13S2 — CID 10952342

About 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid (PubChem CID 10952342) has the molecular formula C23H32N4O13S2 and a molecular weight of 636.66 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid
• PubChem CID: 10952342
• Molecular Formula: C23H32N4O13S2
• Molecular Weight: 636.66 g/mol
• Exact Mass: 636.14
• IUPAC Name: 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid
• SMILES: NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
• InChI: InChI=1S/C23H32N4O13S2/c24-42(35,36)23-25-17-2-1-16(11-18(17)41-23)39-9-10-40-22(34)15-27(14-21(32)33)4-6-38-8-7-37-5-3-26(12-19(28)29)13-20(30)31/h1-2,11H,3-10,12-15H2,(H,28,29)(H,30,31)(H,32,33)(H2,24,35,36)
• InChIKey: ZMYFLSKLOJVQBK-UHFFFAOYSA-N
• XLogP: -1.24
• TPSA: 245.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.66
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid (CID 10952342) is 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid is NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1.

What is the InChIKey of 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid?

The InChIKey is ZMYFLSKLOJVQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O13S2/c24-42(35,36)23-25-17-2-1-16(11-18(17)41-23)39-9-10-40-22(34)15-27(14-21(32)33)4-6-38-8-7-37-5-3-26(12-19(28)29)13-20(30)31/h1-2,11H,3-10,12-15H2,(H,28,29)(H,30,31)(H,32,33)(H2,24,35,36).

What are the key properties of 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid?

2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid has a molecular weight of 636.66 g/mol, XLogP of -1.24, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid is sourced from PubChem (CID 10952342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).