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

C21H28N6O11S2 — CID 11082579

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIInChI=1S/C21H28N6O11S2/c22-40(37,38)21-24-14-2-1-13(7-15(14)39-21)23-16(28)8-26(10-18(31)32)5-3-25(9-17(29)30)4-6-27(11-19(33)34)12-20(35)36/h1-2,7H,3-6,8-12H2,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,22,37,38)
InChIKeyQTRPSCXVKWWSNO-UHFFFAOYSA-N
MW604.62 g/mol
LogP-1.87
Rot. Bonds18

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 11082579) has the molecular formula C21H28N6O11S2 and a molecular weight of 604.62 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid
PubChem CID11082579
Molecular FormulaC21H28N6O11S2
Molecular Weight604.62 g/mol
Exact Mass604.13
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIInChI=1S/C21H28N6O11S2/c22-40(37,38)21-24-14-2-1-13(7-15(14)39-21)23-16(28)8-26(10-18(31)32)5-3-25(9-17(29)30)4-6-27(11-19(33)34)12-20(35)36/h1-2,7H,3-6,8-12H2,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,22,37,38)
InChIKeyQTRPSCXVKWWSNO-UHFFFAOYSA-N
XLogP-1.87
TPSA261.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 5-1.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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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-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid (CID 11082579) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid is NS(=O)(=O)c1nc2ccc(NC(=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-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is QTRPSCXVKWWSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O11S2/c22-40(37,38)21-24-14-2-1-13(7-15(14)39-21)23-16(28)8-26(10-18(31)32)5-3-25(9-17(29)30)4-6-27(11-19(33)34)12-20(35)36/h1-2,7H,3-6,8-12H2,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,22,37,38).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 604.62 g/mol, XLogP of -1.87, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11082579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).