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

C28H32N6O14S4 — CID 10898100

IUPAC2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIInChI=1S/C28H32N6O14S4/c29-51(41,42)27-31-19-3-1-17(11-21(19)49-27)47-25(39)15-33(13-23(35)36)5-7-45-9-10-46-8-6-34(14-24(37)38)16-26(40)48-18-2-4-20-22(12-18)50-28(32-20)52(30,43)44/h1-4,11-12H,5-10,13-16H2,(H,35,36)(H,37,38)(H2,29,41,42)(H2,30,43,44)
InChIKeyDWSHVVSVJWDKEK-UHFFFAOYSA-N
MW804.86 g/mol
LogP-0.48
Rot. Bonds21

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

2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid (PubChem CID 10898100) has the molecular formula C28H32N6O14S4 and a molecular weight of 804.86 g/mol. Its IUPAC name is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid
PubChem CID10898100
Molecular FormulaC28H32N6O14S4
Molecular Weight804.86 g/mol
Exact Mass804.09
IUPAC Name2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIInChI=1S/C28H32N6O14S4/c29-51(41,42)27-31-19-3-1-17(11-21(19)49-27)47-25(39)15-33(13-23(35)36)5-7-45-9-10-46-8-6-34(14-24(37)38)16-26(40)48-18-2-4-20-22(12-18)50-28(32-20)52(30,43)44/h1-4,11-12H,5-10,13-16H2,(H,35,36)(H,37,38)(H2,29,41,42)(H2,30,43,44)
InChIKeyDWSHVVSVJWDKEK-UHFFFAOYSA-N
XLogP-0.48
TPSA298.24 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.86
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid (CID 10898100) is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]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)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid is NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Oc3ccc4nc(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)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid?
The InChIKey is DWSHVVSVJWDKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O14S4/c29-51(41,42)27-31-19-3-1-17(11-21(19)49-27)47-25(39)15-33(13-23(35)36)5-7-45-9-10-46-8-6-34(14-24(37)38)16-26(40)48-18-2-4-20-22(12-18)50-28(32-20)52(30,43)44/h1-4,11-12H,5-10,13-16H2,(H,35,36)(H,37,38)(H2,29,41,42)(H2,30,43,44).
What are the key properties of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid?
2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid has a molecular weight of 804.86 g/mol, XLogP of -0.48, 21 rotatable bonds, 4 hydrogen bond donors, and 18 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)oxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]acetic acid is sourced from PubChem (CID 10898100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).