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

C32H39N7O16S4 — CID 11083515

IUPAC2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIInChI=1S/C32H39N7O16S4/c33-58(48,49)31-35-22-3-1-20(13-24(22)56-31)52-9-11-54-29(46)18-38(16-27(42)43)7-5-37(15-26(40)41)6-8-39(17-28(44)45)19-30(47)55-12-10-53-21-2-4-23-25(14-21)57-32(36-23)59(34,50)51/h1-4,13-14H,5-12,15-19H2,(H,40,41)(H,42,43)(H,44,45)(H2,33,48,49)(H2,34,50,51)
InChIKeyZZLLLCNRSQXFHU-UHFFFAOYSA-N
MW905.96 g/mol
LogP-1.10
Rot. Bonds26

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

2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 11083515) has the molecular formula C32H39N7O16S4 and a molecular weight of 905.96 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid
PubChem CID11083515
Molecular FormulaC32H39N7O16S4
Molecular Weight905.96 g/mol
Exact Mass905.13
IUPAC Name2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIInChI=1S/C32H39N7O16S4/c33-58(48,49)31-35-22-3-1-20(13-24(22)56-31)52-9-11-54-29(46)18-38(16-27(42)43)7-5-37(15-26(40)41)6-8-39(17-28(44)45)19-30(47)55-12-10-53-21-2-4-23-25(14-21)57-32(36-23)59(34,50)51/h1-4,13-14H,5-12,15-19H2,(H,40,41)(H,42,43)(H,44,45)(H2,33,48,49)(H2,34,50,51)
InChIKeyZZLLLCNRSQXFHU-UHFFFAOYSA-N
XLogP-1.10
TPSA338.78 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.96
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid (CID 11083515) is 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid is NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(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-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is ZZLLLCNRSQXFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O16S4/c33-58(48,49)31-35-22-3-1-20(13-24(22)56-31)52-9-11-54-29(46)18-38(16-27(42)43)7-5-37(15-26(40)41)6-8-39(17-28(44)45)19-30(47)55-12-10-53-21-2-4-23-25(14-21)57-32(36-23)59(34,50)51/h1-4,13-14H,5-12,15-19H2,(H,40,41)(H,42,43)(H,44,45)(H2,33,48,49)(H2,34,50,51).
What are the key properties of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid?
2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 905.96 g/mol, XLogP of -1.10, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11083515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).