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

C30H44N6O12S2 — CID 11061783

IUPAC2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIInChI=1S/C30H44N6O12S2/c31-49(43,44)25-5-1-23(2-6-25)9-11-33-27(37)19-35(21-29(39)40)13-15-47-17-18-48-16-14-36(22-30(41)42)20-28(38)34-12-10-24-3-7-26(8-4-24)50(32,45)46/h1-8H,9-22H2,(H,33,37)(H,34,38)(H,39,40)(H,41,42)(H2,31,43,44)(H2,32,45,46)
InChIKeyUZHATVNWKBVHPB-UHFFFAOYSA-N
MW744.85 g/mol
LogP-2.19
Rot. Bonds25

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

2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid (PubChem CID 11061783) has the molecular formula C30H44N6O12S2 and a molecular weight of 744.85 g/mol. Its IUPAC name is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid
PubChem CID11061783
Molecular FormulaC30H44N6O12S2
Molecular Weight744.85 g/mol
Exact Mass744.25
IUPAC Name2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIInChI=1S/C30H44N6O12S2/c31-49(43,44)25-5-1-23(2-6-25)9-11-33-27(37)19-35(21-29(39)40)13-15-47-17-18-48-16-14-36(22-30(41)42)20-28(38)34-12-10-24-3-7-26(8-4-24)50(32,45)46/h1-8H,9-22H2,(H,33,37)(H,34,38)(H,39,40)(H,41,42)(H2,31,43,44)(H2,32,45,46)
InChIKeyUZHATVNWKBVHPB-UHFFFAOYSA-N
XLogP-2.19
TPSA278.06 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 5-2.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]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

([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-(bis{2-[(carboxymethyl)({N-[(4-sulfamoylphenyl)methyl]carbamoyl}methyl)amino]ethyl}amino)acetic acid
CID 3542746
N-(3-methoxypropyl)-N~2~-[(4-methylphenyl)sulfonyl]-N~2~-(2-phenylethyl)glycinamide
CID 3772133
(Carboxymethyl-{2-[carboxymethyl-(2-{carboxymethyl-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethyl)-amino]-ethyl}-amino)-acetic acid
CID 10907843
([2-(Bis-carboxymethyl-amino)-ethyl]-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid
CID 10961747
(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid
CID 11014189
(Carboxymethyl-{2-[2-(2-{carboxymethyl-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethoxy)-ethoxy]-ethyl}-amino)-acetic acid
CID 11017073
{{2-[2-(2-{Carboxymethyl-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethoxy)-ethoxy]-ethyl}-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-acetic acid
CID 11018004
({[2-(4-Sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetic acid
CID 11099090

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid (CID 11061783) is 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid is NS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The InChIKey is UZHATVNWKBVHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O12S2/c31-49(43,44)25-5-1-23(2-6-25)9-11-33-27(37)19-35(21-29(39)40)13-15-47-17-18-48-16-14-36(22-30(41)42)20-28(38)34-12-10-24-3-7-26(8-4-24)50(32,45)46/h1-8H,9-22H2,(H,33,37)(H,34,38)(H,39,40)(H,41,42)(H2,31,43,44)(H2,32,45,46).
What are the key properties of 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid has a molecular weight of 744.85 g/mol, XLogP of -2.19, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 11061783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).