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

C23H31N5O13S2 — CID 10963315

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIInChI=1S/C23H31N5O13S2/c24-43(38,39)23-25-16-2-1-15(9-17(16)42-23)40-7-8-41-22(37)14-28(13-21(35)36)6-4-26(10-18(29)30)3-5-27(11-19(31)32)12-20(33)34/h1-2,9H,3-8,10-14H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,24,38,39)
InChIKeyLRADDEITIGOBAG-UHFFFAOYSA-N
MW649.66 g/mol
LogP-1.89
Rot. Bonds21

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 10963315) has the molecular formula C23H31N5O13S2 and a molecular weight of 649.66 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid
PubChem CID10963315
Molecular FormulaC23H31N5O13S2
Molecular Weight649.66 g/mol
Exact Mass649.14
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIInChI=1S/C23H31N5O13S2/c24-43(38,39)23-25-16-2-1-15(9-17(16)42-23)40-7-8-41-22(37)14-28(13-21(35)36)6-4-26(10-18(29)30)3-5-27(11-19(31)32)12-20(33)34/h1-2,9H,3-8,10-14H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,24,38,39)
InChIKeyLRADDEITIGOBAG-UHFFFAOYSA-N
XLogP-1.89
TPSA267.50 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.66
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid (CID 10963315) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid is NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is LRADDEITIGOBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O13S2/c24-43(38,39)23-25-16-2-1-15(9-17(16)42-23)40-7-8-41-22(37)14-28(13-21(35)36)6-4-26(10-18(29)30)3-5-27(11-19(31)32)12-20(33)34/h1-2,9H,3-8,10-14H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,24,38,39).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 649.66 g/mol, XLogP of -1.89, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 10963315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).