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

C21H28N4O12S2 — CID 10919029

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

2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid (PubChem CID 10919029) has the molecular formula C21H28N4O12S2 and a molecular weight of 592.61 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid
• PubChem CID: 10919029
• Molecular Formula: C21H28N4O12S2
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.11
• IUPAC Name: 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid
• SMILES: NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
• InChI: InChI=1S/C21H28N4O12S2/c22-39(33,34)21-23-15-2-1-14(9-16(15)38-21)37-20(32)13-25(12-19(30)31)4-6-36-8-7-35-5-3-24(10-17(26)27)11-18(28)29/h1-2,9H,3-8,10-13H2,(H,26,27)(H,28,29)(H,30,31)(H2,22,33,34)
• InChIKey: HVFXPRVDRFNNGG-UHFFFAOYSA-N
• XLogP: -1.26
• TPSA: 236.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid (CID 10919029) is 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid.

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

The canonical SMILES for 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid is NS(=O)(=O)c1nc2ccc(OC(=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-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid?

The InChIKey is HVFXPRVDRFNNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O12S2/c22-39(33,34)21-23-15-2-1-14(9-16(15)38-21)37-20(32)13-25(12-19(30)31)4-6-36-8-7-35-5-3-24(10-17(26)27)11-18(28)29/h1-2,9H,3-8,10-13H2,(H,26,27)(H,28,29)(H,30,31)(H2,22,33,34).

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

2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid has a molecular weight of 592.61 g/mol, XLogP of -1.26, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid is sourced from PubChem (CID 10919029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).