2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid

C22H28N6O10S2 — CID 3441996

IUPAC2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIInChI=1S/C22H28N6O10S2/c23-39(35,36)17-5-1-15(2-6-17)25-19(29)11-27(13-21(31)32)9-10-28(14-22(33)34)12-20(30)26-16-3-7-18(8-4-16)40(24,37)38/h1-8H,9-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38)
InChIKeyRLBWTAMPOFOGFG-UHFFFAOYSA-N
MW600.63 g/mol
LogP-1.67
Rot. Bonds15

About 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid (PubChem CID 3441996) has the molecular formula C22H28N6O10S2 and a molecular weight of 600.63 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid
PubChem CID3441996
Molecular FormulaC22H28N6O10S2
Molecular Weight600.63 g/mol
Exact Mass600.13
IUPAC Name2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIInChI=1S/C22H28N6O10S2/c23-39(35,36)17-5-1-15(2-6-17)25-19(29)11-27(13-21(31)32)9-10-28(14-22(33)34)12-20(30)26-16-3-7-18(8-4-16)40(24,37)38/h1-8H,9-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38)
InChIKeyRLBWTAMPOFOGFG-UHFFFAOYSA-N
XLogP-1.67
TPSA259.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

Acediasulfone
CID 66451
2-morpholin-4-yl-N-(4-sulfamoylphenyl)acetamide
CID 180598
Acetanilide, 4'-(bis(2-hydroxyethyl)sulfamoyl)-
CID 97561
2-(4-Acetamidobenzenesulfonamido)acetic acid
CID 271680
2-(4-phenylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 1241259
2-Azepan-1-yl-N-[4-(piperidine-1-sulfonyl)-phenyl]-acetamide
CID 1152663
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4966311
{Carboxymethyl-[(4-sulfamoyl-phenylcarbamoyl)-methyl]-amino}-acetic acid
CID 11110737
[4-(3-Phenyl-acryloylamino)-benzenesulfonylamino]-acetic acid
CID 13893031
N-[3-(diethylsulfamoyl)phenyl]-2-(3-pyrrolidinosulfonylanilino)acetamide
CID 24818244
N-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 56953866
N-{oxo[(4-sulfamoylphenyl)amino]acetyl}-beta-alanine
CID 1898408

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid (CID 3441996) is 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid is NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid?
The InChIKey is RLBWTAMPOFOGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O10S2/c23-39(35,36)17-5-1-15(2-6-17)25-19(29)11-27(13-21(31)32)9-10-28(14-22(33)34)12-20(30)26-16-3-7-18(8-4-16)40(24,37)38/h1-8H,9-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38).
What are the key properties of 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid has a molecular weight of 600.63 g/mol, XLogP of -1.67, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid is sourced from PubChem (CID 3441996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).