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

C24H26N8O10S4 — CID 10985404

IUPAC2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIInChI=1S/C24H26N8O10S4/c25-45(39,40)23-29-15-3-1-13(7-17(15)43-23)27-19(33)9-31(11-21(35)36)5-6-32(12-22(37)38)10-20(34)28-14-2-4-16-18(8-14)44-24(30-16)46(26,41)42/h1-4,7-8H,5-6,9-12H2,(H,27,33)(H,28,34)(H,35,36)(H,37,38)(H2,25,39,40)(H2,26,41,42)
InChIKeyFDOOJSUSIHNGDJ-UHFFFAOYSA-N
MW714.79 g/mol
LogP-0.45
Rot. Bonds15

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

2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid (PubChem CID 10985404) has the molecular formula C24H26N8O10S4 and a molecular weight of 714.79 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
PubChem CID10985404
Molecular FormulaC24H26N8O10S4
Molecular Weight714.79 g/mol
Exact Mass714.07
IUPAC Name2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIInChI=1S/C24H26N8O10S4/c25-45(39,40)23-29-15-3-1-13(7-17(15)43-23)27-19(33)9-31(11-21(35)36)5-6-32(12-22(37)38)10-20(34)28-14-2-4-16-18(8-14)44-24(30-16)46(26,41)42/h1-4,7-8H,5-6,9-12H2,(H,27,33)(H,28,34)(H,35,36)(H,37,38)(H2,25,39,40)(H2,26,41,42)
InChIKeyFDOOJSUSIHNGDJ-UHFFFAOYSA-N
XLogP-0.45
TPSA285.38 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.79
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid (CID 10985404) is 2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid is NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1.
What is the InChIKey of 2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
The InChIKey is FDOOJSUSIHNGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O10S4/c25-45(39,40)23-29-15-3-1-13(7-17(15)43-23)27-19(33)9-31(11-21(35)36)5-6-32(12-22(37)38)10-20(34)28-14-2-4-16-18(8-14)44-24(30-16)46(26,41)42/h1-4,7-8H,5-6,9-12H2,(H,27,33)(H,28,34)(H,35,36)(H,37,38)(H2,25,39,40)(H2,26,41,42).
What are the key properties of 2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid has a molecular weight of 714.79 g/mol, XLogP of -0.45, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 10985404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).