[4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C24H26N2O5 — CID 23773008

IUPAC[4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCCCC(=O)N(C1CC(=O)N(c2ccc(OC(C)=O)cc2)C1=O)C(C)c1ccccc1
InChIInChI=1S/C24H26N2O5/c1-4-8-22(28)25(16(2)18-9-6-5-7-10-18)21-15-23(29)26(24(21)30)19-11-13-20(14-12-19)31-17(3)27/h5-7,9-14,16,21H,4,8,15H2,1-3H3
InChIKeyATVPOGYYMITDGO-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.63
Rot. Bonds7

About [4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23773008) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23773008
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCCCC(=O)N(C1CC(=O)N(c2ccc(OC(C)=O)cc2)C1=O)C(C)c1ccccc1
InChIInChI=1S/C24H26N2O5/c1-4-8-22(28)25(16(2)18-9-6-5-7-10-18)21-15-23(29)26(24(21)30)19-11-13-20(14-12-19)31-17(3)27/h5-7,9-14,16,21H,4,8,15H2,1-3H3
InChIKeyATVPOGYYMITDGO-UHFFFAOYSA-N
XLogP3.63
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)butanamide
CID 23743830
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-(1-phenylethyl)acetamide
CID 23915141
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-2-phenoxy-N-(1-phenylethyl)acetamide
CID 23743789
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 23998895
ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate
CID 23971125
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 23915169
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-(1-phenylethyl)benzamide
CID 23774573
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(1-phenylethyl)benzamide
CID 23888447
[4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830943
N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide
CID 23944629
N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]butanamide
CID 23859290
[4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate
CID 23971005

Frequently Asked Questions

What is the IUPAC name of [4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23773008) is [4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CCCC(=O)N(C1CC(=O)N(c2ccc(OC(C)=O)cc2)C1=O)C(C)c1ccccc1.
What is the InChIKey of [4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is ATVPOGYYMITDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-8-22(28)25(16(2)18-9-6-5-7-10-18)21-15-23(29)26(24(21)30)19-11-13-20(14-12-19)31-17(3)27/h5-7,9-14,16,21H,4,8,15H2,1-3H3.
What are the key properties of [4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 422.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23773008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).