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

C32H40N6O16S4 — CID 10898245

IUPAC2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIInChI=1S/C32H40N6O16S4/c33-57(45,46)31-35-23-3-1-21(15-25(23)55-31)51-11-13-53-29(43)19-37(17-27(39)40)5-7-49-9-10-50-8-6-38(18-28(41)42)20-30(44)54-14-12-52-22-2-4-24-26(16-22)56-32(36-24)58(34,47)48/h1-4,15-16H,5-14,17-20H2,(H,39,40)(H,41,42)(H2,33,45,46)(H2,34,47,48)
InChIKeyVMXKZXYUKBFHEP-UHFFFAOYSA-N
MW892.97 g/mol
LogP-0.45
Rot. Bonds27

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

2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid (PubChem CID 10898245) has the molecular formula C32H40N6O16S4 and a molecular weight of 892.97 g/mol. Its IUPAC name is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid
PubChem CID10898245
Molecular FormulaC32H40N6O16S4
Molecular Weight892.97 g/mol
Exact Mass892.14
IUPAC Name2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIInChI=1S/C32H40N6O16S4/c33-57(45,46)31-35-23-3-1-21(15-25(23)55-31)51-11-13-53-29(43)19-37(17-27(39)40)5-7-49-9-10-50-8-6-38(18-28(41)42)20-30(44)54-14-12-52-22-2-4-24-26(16-22)56-32(36-24)58(34,47)48/h1-4,15-16H,5-14,17-20H2,(H,39,40)(H,41,42)(H2,33,45,46)(H2,34,47,48)
InChIKeyVMXKZXYUKBFHEP-UHFFFAOYSA-N
XLogP-0.45
TPSA316.70 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.97
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]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-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid (CID 10898245) is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid is NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1.
What is the InChIKey of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid?
The InChIKey is VMXKZXYUKBFHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O16S4/c33-57(45,46)31-35-23-3-1-21(15-25(23)55-31)51-11-13-53-29(43)19-37(17-27(39)40)5-7-49-9-10-50-8-6-38(18-28(41)42)20-30(44)54-14-12-52-22-2-4-24-26(16-22)56-32(36-24)58(34,47)48/h1-4,15-16H,5-14,17-20H2,(H,39,40)(H,41,42)(H2,33,45,46)(H2,34,47,48).
What are the key properties of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid?
2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid has a molecular weight of 892.97 g/mol, XLogP of -0.45, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid is sourced from PubChem (CID 10898245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).