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

C24H32N6O10S2 — CID 11061197

IUPAC2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIInChI=1S/C24H32N6O10S2/c25-41(37,38)19-5-1-17(2-6-19)11-27-21(31)13-29(15-23(33)34)9-10-30(16-24(35)36)14-22(32)28-12-18-3-7-20(8-4-18)42(26,39)40/h1-8H,9-16H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H2,25,37,38)(H2,26,39,40)
InChIKeyGMDCWQKESXVLDQ-UHFFFAOYSA-N
MW628.69 g/mol
LogP-2.31
Rot. Bonds17

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

2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid (PubChem CID 11061197) has the molecular formula C24H32N6O10S2 and a molecular weight of 628.69 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid
PubChem CID11061197
Molecular FormulaC24H32N6O10S2
Molecular Weight628.69 g/mol
Exact Mass628.16
IUPAC Name2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIInChI=1S/C24H32N6O10S2/c25-41(37,38)19-5-1-17(2-6-19)11-27-21(31)13-29(15-23(33)34)9-10-30(16-24(35)36)14-22(32)28-12-18-3-7-20(8-4-18)42(26,39)40/h1-8H,9-16H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H2,25,37,38)(H2,26,39,40)
InChIKeyGMDCWQKESXVLDQ-UHFFFAOYSA-N
XLogP-2.31
TPSA259.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 5-2.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]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-[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-(phenethylamino)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2411489
N-benzyl-N'-(2-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethyl)ethanediamide
CID 3356142
2-(bis{2-[(carboxymethyl)({N-[(4-sulfamoylphenyl)methyl]carbamoyl}methyl)amino]ethyl}amino)acetic acid
CID 3542746
{2-[(S)-3-Phenyl-2-(4-sulfamoyl-benzoylamino)-propionylamino]-acetylamino}-acetic acid
CID 10073045

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid (CID 11061197) is 2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid is NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid?
The InChIKey is GMDCWQKESXVLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O10S2/c25-41(37,38)19-5-1-17(2-6-19)11-27-21(31)13-29(15-23(33)34)9-10-30(16-24(35)36)14-22(32)28-12-18-3-7-20(8-4-18)42(26,39)40/h1-8H,9-16H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H2,25,37,38)(H2,26,39,40).
What are the key properties of 2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid has a molecular weight of 628.69 g/mol, XLogP of -2.31, 17 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-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 11061197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).