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

C28H33N9O12S4 — CID 10865717

IUPAC2-[bis[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)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIInChI=1S/C28H33N9O12S4/c29-52(46,47)27-33-18-3-1-16(9-20(18)50-27)31-22(38)11-36(14-25(42)43)7-5-35(13-24(40)41)6-8-37(15-26(44)45)12-23(39)32-17-2-4-19-21(10-17)51-28(34-19)53(30,48)49/h1-4,9-10H,5-8,11-15H2,(H,31,38)(H,32,39)(H,40,41)(H,42,43)(H,44,45)(H2,29,46,47)(H2,30,48,49)
InChIKeyVTXPJLWYFJDDQR-UHFFFAOYSA-N
MW815.89 g/mol
LogP-1.06
Rot. Bonds20

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

2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 10865717) has the molecular formula C28H33N9O12S4 and a molecular weight of 815.89 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid
PubChem CID10865717
Molecular FormulaC28H33N9O12S4
Molecular Weight815.89 g/mol
Exact Mass815.11
IUPAC Name2-[bis[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)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIInChI=1S/C28H33N9O12S4/c29-52(46,47)27-33-18-3-1-16(9-20(18)50-27)31-22(38)11-36(14-25(42)43)7-5-35(13-24(40)41)6-8-37(15-26(44)45)12-23(39)32-17-2-4-19-21(10-17)51-28(34-19)53(30,48)49/h1-4,9-10H,5-8,11-15H2,(H,31,38)(H,32,39)(H,40,41)(H,42,43)(H,44,45)(H2,29,46,47)(H2,30,48,49)
InChIKeyVTXPJLWYFJDDQR-UHFFFAOYSA-N
XLogP-1.06
TPSA325.92 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.89
LogP ≤ 5-1.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Carboxymethyl-{2-[carboxymethyl-(2-{carboxymethyl-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-amino}-ethyl)-amino]-ethyl}-amino)-acetic acid
CID 11082579
{(2-{2-[2-(Bis-carboxymethyl-amino)-ethoxy]-ethoxy}-ethyl)-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-amino}-acetic acid
CID 11114605
{{2-[2-(2-{Carboxymethyl-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-amino}-ethoxy)-ethoxy]-ethyl}-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-amino}-acetic acid
CID 11735447
2-Amino-N-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-acetamide
CID 10497552
2-Amino-N-(2-sulfamoyl-benzothiazol-6-yl)-acetamide
CID 10589291
2-Methylamino-N-(2-sulfamoyl-benzothiazol-6-yl)-acetamide
CID 10590334
(2-{[(2-Sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-amino}-ethylamino)-acetic acid
CID 10905170
{(2-{Carboxymethyl-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-amino}-ethyl)-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-amino}-acetic acid
CID 10985404
[Carboxymethyl-(2-{carboxymethyl-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11060209
{[(2-Sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-amino}-acetic acid
CID 11727638
{Carboxymethyl-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-amino}-acetic acid
CID 11729108
2-[Bis[2-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 9897288

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid (CID 10865717) is 2-[bis[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-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[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)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1.
What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is VTXPJLWYFJDDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O12S4/c29-52(46,47)27-33-18-3-1-16(9-20(18)50-27)31-22(38)11-36(14-25(42)43)7-5-35(13-24(40)41)6-8-37(15-26(44)45)12-23(39)32-17-2-4-19-21(10-17)51-28(34-19)53(30,48)49/h1-4,9-10H,5-8,11-15H2,(H,31,38)(H,32,39)(H,40,41)(H,42,43)(H,44,45)(H2,29,46,47)(H2,30,48,49).
What are the key properties of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 815.89 g/mol, XLogP of -1.06, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 10865717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).