4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid

C26H33N3O7 — CID 54755618

IUPAC4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(N)=O)cc2OCC(C)C)ccc1NC(=O)CCC(=O)O
InChIInChI=1S/C26H33N3O7/c1-15(2)13-35-21-11-17(25(27)33)5-7-20(21)29-26(34)18-6-8-19(22(12-18)36-14-16(3)4)28-23(30)9-10-24(31)32/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H2,27,33)(H,28,30)(H,29,34)(H,31,32)
InChIKeyIFHBFGIEMYGIGT-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.91
Rot. Bonds13

About 4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid

4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid (PubChem CID 54755618) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is 4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid
PubChem CID54755618
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(N)=O)cc2OCC(C)C)ccc1NC(=O)CCC(=O)O
InChIInChI=1S/C26H33N3O7/c1-15(2)13-35-21-11-17(25(27)33)5-7-20(21)29-26(34)18-6-8-19(22(12-18)36-14-16(3)4)28-23(30)9-10-24(31)32/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H2,27,33)(H,28,30)(H,29,34)(H,31,32)
InChIKeyIFHBFGIEMYGIGT-UHFFFAOYSA-N
XLogP3.91
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic 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

methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71747586
N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 70650984
3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide
CID 159061267
4-(2-methylpropoxy)benzene-1,3-dicarboxamide
CID 162371646
methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71746330
4-amino-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 60927264
4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide;prop-2-enyl 4-[[4-[[4-[(2-aminoacetyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate;prop-2-enyl 4-[[4-[[4-[(2-aminoacetyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoate
CID 159751491
N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
CID 17074524
2-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 2995862
4-methyl-3-(2-methylpropoxy)benzohydrazide
CID 163359289
4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 54868212
N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
CID 17074526

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid (CID 54755618) is 4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid is CC(C)COc1cc(C(=O)Nc2ccc(C(N)=O)cc2OCC(C)C)ccc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid?
The InChIKey is IFHBFGIEMYGIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-15(2)13-35-21-11-17(25(27)33)5-7-20(21)29-26(34)18-6-8-19(22(12-18)36-14-16(3)4)28-23(30)9-10-24(31)32/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H2,27,33)(H,28,30)(H,29,34)(H,31,32).
What are the key properties of 4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid?
4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid has a molecular weight of 499.56 g/mol, XLogP of 3.91, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 54755618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).