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

C29H33Cl2N3O8 — CID 174289195

IUPAC2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid
SMILESCOCCOCCOCCNC(=O)CC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C29H33Cl2N3O8/c1-39-12-13-41-15-14-40-11-10-32-27(35)17-25(28(36)34-24-5-3-2-4-21(24)29(37)38)33-18-20-7-9-26(42-20)22-16-19(30)6-8-23(22)31/h2-9,16,25,33H,10-15,17-18H2,1H3,(H,32,35)(H,34,36)(H,37,38)
InChIKeyAAGYJVCPGWPSJH-UHFFFAOYSA-N
MW622.50 g/mol
LogP4.23
Rot. Bonds18

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

2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid (PubChem CID 174289195) has the molecular formula C29H33Cl2N3O8 and a molecular weight of 622.50 g/mol. Its IUPAC name is 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid
PubChem CID174289195
Molecular FormulaC29H33Cl2N3O8
Molecular Weight622.50 g/mol
Exact Mass621.16
IUPAC Name2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid
SMILESCOCCOCCOCCNC(=O)CC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C29H33Cl2N3O8/c1-39-12-13-41-15-14-40-11-10-32-27(35)17-25(28(36)34-24-5-3-2-4-21(24)29(37)38)33-18-20-7-9-26(42-20)22-16-19(30)6-8-23(22)31/h2-9,16,25,33H,10-15,17-18H2,1H3,(H,32,35)(H,34,36)(H,37,38)
InChIKeyAAGYJVCPGWPSJH-UHFFFAOYSA-N
XLogP4.23
TPSA148.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.50
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-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-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid (CID 174289195) is 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid is COCCOCCOCCNC(=O)CC(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid?
The InChIKey is AAGYJVCPGWPSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O8/c1-39-12-13-41-15-14-40-11-10-32-27(35)17-25(28(36)34-24-5-3-2-4-21(24)29(37)38)33-18-20-7-9-26(42-20)22-16-19(30)6-8-23(22)31/h2-9,16,25,33H,10-15,17-18H2,1H3,(H,32,35)(H,34,36)(H,37,38).
What are the key properties of 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid?
2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid has a molecular weight of 622.50 g/mol, XLogP of 4.23, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 174289195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).