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

C28H34N8O12S4 — CID 11735447

IUPAC2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIInChI=1S/C28H34N8O12S4/c29-51(43,44)27-33-19-3-1-17(11-21(19)49-27)31-23(37)13-35(15-25(39)40)5-7-47-9-10-48-8-6-36(16-26(41)42)14-24(38)32-18-2-4-20-22(12-18)50-28(34-20)52(30,45)46/h1-4,11-12H,5-10,13-16H2,(H,31,37)(H,32,38)(H,39,40)(H,41,42)(H2,29,43,44)(H2,30,45,46)
InChIKeyGAZIJXXDYOWMAS-UHFFFAOYSA-N
MW802.89 g/mol
LogP-0.42
Rot. Bonds21

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

2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid (PubChem CID 11735447) has the molecular formula C28H34N8O12S4 and a molecular weight of 802.89 g/mol. Its IUPAC name is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
PubChem CID11735447
Molecular FormulaC28H34N8O12S4
Molecular Weight802.89 g/mol
Exact Mass802.12
IUPAC Name2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIInChI=1S/C28H34N8O12S4/c29-51(43,44)27-33-19-3-1-17(11-21(19)49-27)31-23(37)13-35(15-25(39)40)5-7-47-9-10-48-8-6-36(16-26(41)42)14-24(38)32-18-2-4-20-22(12-18)50-28(34-20)52(30,45)46/h1-4,11-12H,5-10,13-16H2,(H,31,37)(H,32,38)(H,39,40)(H,41,42)(H2,29,43,44)(H2,30,45,46)
InChIKeyGAZIJXXDYOWMAS-UHFFFAOYSA-N
XLogP-0.42
TPSA303.84 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.89
LogP ≤ 5-0.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid (CID 11735447) is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid is NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1.
What is the InChIKey of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
The InChIKey is GAZIJXXDYOWMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O12S4/c29-51(43,44)27-33-19-3-1-17(11-21(19)49-27)31-23(37)13-35(15-25(39)40)5-7-47-9-10-48-8-6-36(16-26(41)42)14-24(38)32-18-2-4-20-22(12-18)50-28(34-20)52(30,45)46/h1-4,11-12H,5-10,13-16H2,(H,31,37)(H,32,38)(H,39,40)(H,41,42)(H2,29,43,44)(H2,30,45,46).
What are the key properties of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid has a molecular weight of 802.89 g/mol, XLogP of -0.42, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11735447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).