2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid

C22H33N5O11S — CID 11060882

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C22H33N5O11S/c23-39(37,38)17-3-1-16(2-4-17)5-6-24-18(28)11-26(13-20(31)32)9-7-25(12-19(29)30)8-10-27(14-21(33)34)15-22(35)36/h1-4H,5-15H2,(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,23,37,38)
InChIKeyPHFFXGUUXGOEQY-UHFFFAOYSA-N
MW575.60 g/mol
LogP-2.76
Rot. Bonds20

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 11060882) has the molecular formula C22H33N5O11S and a molecular weight of 575.60 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid
PubChem CID11060882
Molecular FormulaC22H33N5O11S
Molecular Weight575.60 g/mol
Exact Mass575.19
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C22H33N5O11S/c23-39(37,38)17-3-1-16(2-4-17)5-6-24-18(28)11-26(13-20(31)32)9-7-25(12-19(29)30)8-10-27(14-21(33)34)15-22(35)36/h1-4H,5-15H2,(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,23,37,38)
InChIKeyPHFFXGUUXGOEQY-UHFFFAOYSA-N
XLogP-2.76
TPSA248.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 5-2.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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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-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid (CID 11060882) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid is NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is PHFFXGUUXGOEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O11S/c23-39(37,38)17-3-1-16(2-4-17)5-6-24-18(28)11-26(13-20(31)32)9-7-25(12-19(29)30)8-10-27(14-21(33)34)15-22(35)36/h1-4H,5-15H2,(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,23,37,38).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 575.60 g/mol, XLogP of -2.76, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11060882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).