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

C28H39N7O12S2 — CID 3542746

IUPAC2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C28H39N7O12S2/c29-48(44,45)22-5-1-20(2-6-22)13-31-24(36)15-34(18-27(40)41)11-9-33(17-26(38)39)10-12-35(19-28(42)43)16-25(37)32-14-21-3-7-23(8-4-21)49(30,46)47/h1-8H,9-19H2,(H,31,36)(H,32,37)(H,38,39)(H,40,41)(H,42,43)(H2,29,44,45)(H2,30,46,47)
InChIKeyRSPXQWLZLVDDAI-UHFFFAOYSA-N
MW729.79 g/mol
LogP-2.93
Rot. Bonds22

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

2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 3542746) has the molecular formula C28H39N7O12S2 and a molecular weight of 729.79 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid
PubChem CID3542746
Molecular FormulaC28H39N7O12S2
Molecular Weight729.79 g/mol
Exact Mass729.21
IUPAC Name2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C28H39N7O12S2/c29-48(44,45)22-5-1-20(2-6-22)13-31-24(36)15-34(18-27(40)41)11-9-33(17-26(38)39)10-12-35(19-28(42)43)16-25(37)32-14-21-3-7-23(8-4-21)49(30,46)47/h1-8H,9-19H2,(H,31,36)(H,32,37)(H,38,39)(H,40,41)(H,42,43)(H2,29,44,45)(H2,30,46,47)
InChIKeyRSPXQWLZLVDDAI-UHFFFAOYSA-N
XLogP-2.93
TPSA300.14 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.79
LogP ≤ 5-2.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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

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Related Compounds

N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
CID 146171281
([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-[benzenesulfonyl(benzyl)amino]-N-methylacetamide
CID 795181
N-[2-(1-cyclohexen-1-yl)ethyl]-2-{(2-fluorobenzyl)[(4-methylphenyl)sulfonyl]amino}acetamide
CID 1815035
N~2~-(2-fluorobenzyl)-N~2~-[(4-methylphenyl)sulfonyl]-N~1~-propylglycinamide
CID 2188946
2-[benzenesulfonyl-(phenylmethyl)amino]-N-ethylacetamide
CID 2252415
2-(2-phenylethylamino)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2411489
N-benzyl-N'-(2-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethyl)ethanediamide
CID 3356142
{2-[(S)-3-Phenyl-2-(4-sulfamoyl-benzoylamino)-propionylamino]-acetylamino}-acetic acid
CID 10073045

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid (CID 3542746) is 2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid is NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is RSPXQWLZLVDDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O12S2/c29-48(44,45)22-5-1-20(2-6-22)13-31-24(36)15-34(18-27(40)41)11-9-33(17-26(38)39)10-12-35(19-28(42)43)16-25(37)32-14-21-3-7-23(8-4-21)49(30,46)47/h1-8H,9-19H2,(H,31,36)(H,32,37)(H,38,39)(H,40,41)(H,42,43)(H2,29,44,45)(H2,30,46,47).
What are the key properties of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid?
2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 729.79 g/mol, XLogP of -2.93, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 3542746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).