2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid

C28H40N6O12S2 — CID 11018004

IUPAC2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIInChI=1S/C28H40N6O12S2/c29-47(41,42)23-5-1-21(2-6-23)15-31-25(35)17-33(19-27(37)38)9-11-45-13-14-46-12-10-34(20-28(39)40)18-26(36)32-16-22-3-7-24(8-4-22)48(30,43)44/h1-8H,9-20H2,(H,31,35)(H,32,36)(H,37,38)(H,39,40)(H2,29,41,42)(H2,30,43,44)
InChIKeyKEVBUCFEWCHIMP-UHFFFAOYSA-N
MW716.79 g/mol
LogP-2.28
Rot. Bonds23

About 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid

2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid (PubChem CID 11018004) has the molecular formula C28H40N6O12S2 and a molecular weight of 716.79 g/mol. Its IUPAC name is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid
PubChem CID11018004
Molecular FormulaC28H40N6O12S2
Molecular Weight716.79 g/mol
Exact Mass716.21
IUPAC Name2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIInChI=1S/C28H40N6O12S2/c29-47(41,42)23-5-1-21(2-6-23)15-31-25(35)17-33(19-27(37)38)9-11-45-13-14-46-12-10-34(20-28(39)40)18-26(36)32-16-22-3-7-24(8-4-22)48(30,43)44/h1-8H,9-20H2,(H,31,35)(H,32,36)(H,37,38)(H,39,40)(H2,29,41,42)(H2,30,43,44)
InChIKeyKEVBUCFEWCHIMP-UHFFFAOYSA-N
XLogP-2.28
TPSA278.06 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.79
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid with MolForge

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Related Compounds

([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-ethyl]-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid
CID 4121769
{(2-{Carboxymethyl-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethyl)-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-acetic acid
CID 11061197
((2-{Carboxymethyl-[2-(carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-ethyl]-amino}-ethyl)-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid
CID 11115351
[Carboxymethyl-(2-{carboxymethyl-[2-(carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-ethyl]-amino}-ethyl)-amino]-acetic acid
CID 11060882
2-(bis{2-[(carboxymethyl)({N-[(4-sulfamoylphenyl)methyl]carbamoyl}methyl)amino]ethyl}amino)acetic acid
CID 3542746
(Carboxymethyl-{2-[carboxymethyl-(2-{carboxymethyl-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethyl)-amino]-ethyl}-amino)-acetic acid
CID 10907843
([2-(Bis-carboxymethyl-amino)-ethyl]-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid
CID 10961747
(2-{[(4-Sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethylamino)-acetic acid
CID 10980851
(Carboxymethyl-{2-[2-(2-{carboxymethyl-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethoxy)-ethoxy]-ethyl}-amino)-acetic acid
CID 11017073
{[(4-Sulfamoyl-benzylcarbamoyl)-methyl]-amino}-acetic acid
CID 11055723
((2-{2-[2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-ethoxy]-ethoxy}-ethyl)-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid
CID 11061783
[Carboxymethyl-(2-{2-[2-(carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-ethoxy]-ethoxy}-ethyl)-amino]-acetic acid
CID 11731409

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid (CID 11018004) is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid is NS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid?
The InChIKey is KEVBUCFEWCHIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O12S2/c29-47(41,42)23-5-1-21(2-6-23)15-31-25(35)17-33(19-27(37)38)9-11-45-13-14-46-12-10-34(20-28(39)40)18-26(36)32-16-22-3-7-24(8-4-22)48(30,43)44/h1-8H,9-20H2,(H,31,35)(H,32,36)(H,37,38)(H,39,40)(H2,29,41,42)(H2,30,43,44).
What are the key properties of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid?
2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid has a molecular weight of 716.79 g/mol, XLogP of -2.28, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 11018004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).