ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C29H28N2O5 — CID 23944573

IUPACethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C29H28N2O5/c1-3-36-29(35)22-12-14-24(15-13-22)31-26(32)19-25(28(31)34)30(17-16-21-9-5-4-6-10-21)27(33)23-11-7-8-20(2)18-23/h4-15,18,25H,3,16-17,19H2,1-2H3
InChIKeyHMSVZFXPVJNTHM-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.19
Rot. Bonds8

About ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23944573) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23944573
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Nameethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C29H28N2O5/c1-3-36-29(35)22-12-14-24(15-13-22)31-26(32)19-25(28(31)34)30(17-16-21-9-5-4-6-10-21)27(33)23-11-7-8-20(2)18-23/h4-15,18,25H,3,16-17,19H2,1-2H3
InChIKeyHMSVZFXPVJNTHM-UHFFFAOYSA-N
XLogP4.19
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774325
ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23860843
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25037176
N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide
CID 23972555
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25043929
N-[2-(3-chlorophenyl)ethyl]-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-methylbenzamide
CID 25036525
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
CID 23888600
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774432
ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944553
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(2-phenylethyl)benzamide
CID 23832245
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-methoxy-N-(2-phenylethyl)benzamide
CID 23860685
ethyl 4-[3-[benzyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774627

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23944573) is ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3cccc(C)c3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is HMSVZFXPVJNTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-3-36-29(35)22-12-14-24(15-13-22)31-26(32)19-25(28(31)34)30(17-16-21-9-5-4-6-10-21)27(33)23-11-7-8-20(2)18-23/h4-15,18,25H,3,16-17,19H2,1-2H3.
What are the key properties of ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 484.55 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23944573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).