2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid

C26H28Cl2N4O6 — CID 174289282

IUPAC2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid
SMILESNCCOCCNC(=O)CC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C26H28Cl2N4O6/c27-16-5-7-20(28)19(13-16)23-8-6-17(38-23)15-31-22(14-24(33)30-10-12-37-11-9-29)25(34)32-21-4-2-1-3-18(21)26(35)36/h1-8,13,22,31H,9-12,14-15,29H2,(H,30,33)(H,32,34)(H,35,36)
InChIKeyYPKUJTVYMLCWJG-UHFFFAOYSA-N
MW563.44 g/mol
LogP3.53
Rot. Bonds14

About 2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid

2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid (PubChem CID 174289282) has the molecular formula C26H28Cl2N4O6 and a molecular weight of 563.44 g/mol. Its IUPAC name is 2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid
PubChem CID174289282
Molecular FormulaC26H28Cl2N4O6
Molecular Weight563.44 g/mol
Exact Mass562.14
IUPAC Name2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid
SMILESNCCOCCNC(=O)CC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C26H28Cl2N4O6/c27-16-5-7-20(28)19(13-16)23-8-6-17(38-23)15-31-22(14-24(33)30-10-12-37-11-9-29)25(34)32-21-4-2-1-3-18(21)26(35)36/h1-8,13,22,31H,9-12,14-15,29H2,(H,30,33)(H,32,34)(H,35,36)
InChIKeyYPKUJTVYMLCWJG-UHFFFAOYSA-N
XLogP3.53
TPSA155.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.44
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid (CID 174289282) is 2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid is NCCOCCNC(=O)CC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid?
The InChIKey is YPKUJTVYMLCWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O6/c27-16-5-7-20(28)19(13-16)23-8-6-17(38-23)15-31-22(14-24(33)30-10-12-37-11-9-29)25(34)32-21-4-2-1-3-18(21)26(35)36/h1-8,13,22,31H,9-12,14-15,29H2,(H,30,33)(H,32,34)(H,35,36).
What are the key properties of 2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid?
2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid has a molecular weight of 563.44 g/mol, XLogP of 3.53, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 174289282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).