(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid

C26H28N2O6 — CID 40785418

IUPAC(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
SMILESCCCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1
InChIInChI=1S/C26H28N2O6/c1-2-3-17-34-21-11-9-20(10-12-21)28-24(30)18-22(26(28)33)27(23(29)13-14-25(31)32)16-15-19-7-5-4-6-8-19/h4-14,22H,2-3,15-18H2,1H3,(H,31,32)/b14-13+/t22-/m1/s1
InChIKeyFTQREPIZYWKGAH-DGXIYAMASA-N
MW464.52 g/mol
LogP3.21
Rot. Bonds11

About (E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 40785418) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
PubChem CID40785418
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
SMILESCCCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1
InChIInChI=1S/C26H28N2O6/c1-2-3-17-34-21-11-9-20(10-12-21)28-24(30)18-22(26(28)33)27(23(29)13-14-25(31)32)16-15-19-7-5-4-6-8-19/h4-14,22H,2-3,15-18H2,1H3,(H,31,32)/b14-13+/t22-/m1/s1
InChIKeyFTQREPIZYWKGAH-DGXIYAMASA-N
XLogP3.21
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic 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

(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate
CID 7099169
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 40657099
4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 3109141
(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate
CID 7986466
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 23915169
4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 2866845
(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 28660319
(E)-4-[1,3-benzodioxol-5-ylmethyl-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 25246575
1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea
CID 98370570
(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 98202419
N-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 41021064
4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 3121059

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid (CID 40785418) is (E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid is CCCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1.
What is the InChIKey of (E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is FTQREPIZYWKGAH-DGXIYAMASA-N. The full InChI is InChI=1S/C26H28N2O6/c1-2-3-17-34-21-11-9-20(10-12-21)28-24(30)18-22(26(28)33)27(23(29)13-14-25(31)32)16-15-19-7-5-4-6-8-19/h4-14,22H,2-3,15-18H2,1H3,(H,31,32)/b14-13+/t22-/m1/s1.
What are the key properties of (E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 464.52 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 40785418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).