[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

C28H27N3O6 — CID 124580233

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)cc4)cc3)C2)cc1
InChIInChI=1S/C28H27N3O6/c1-18-3-11-24(12-4-18)37-25-13-9-23(10-14-25)31-16-20(15-27(31)34)28(35)36-17-26(33)30-22-7-5-21(6-8-22)29-19(2)32/h3-14,20H,15-17H2,1-2H3,(H,29,32)(H,30,33)/t20-/m0/s1
InChIKeyHNAWIDNNKHTASQ-FQEVSTJZSA-N
MW501.54 g/mol
LogP4.28
Rot. Bonds8

About [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124580233) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID124580233
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)cc4)cc3)C2)cc1
InChIInChI=1S/C28H27N3O6/c1-18-3-11-24(12-4-18)37-25-13-9-23(10-14-25)31-16-20(15-27(31)34)28(35)36-17-26(33)30-22-7-5-21(6-8-22)29-19(2)32/h3-14,20H,15-17H2,1-2H3,(H,29,32)(H,30,33)/t20-/m0/s1
InChIKeyHNAWIDNNKHTASQ-FQEVSTJZSA-N
XLogP4.28
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124579375
[2-(4-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126155499
[2-(4-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3879939
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35989460
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7501170
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 15998965
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124578845
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579900
[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124580031

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 124580233) is [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)cc4)cc3)C2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HNAWIDNNKHTASQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-18-3-11-24(12-4-18)37-25-13-9-23(10-14-25)31-16-20(15-27(31)34)28(35)36-17-26(33)30-22-7-5-21(6-8-22)29-19(2)32/h3-14,20H,15-17H2,1-2H3,(H,29,32)(H,30,33)/t20-/m0/s1.
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 501.54 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124580233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).