ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate

C28H33N3O5 — CID 26359168

IUPACethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O
InChIInChI=1S/C28H33N3O5/c1-2-36-26(34)18-23-13-7-9-16-30(23)24(32)19-28(21-10-4-3-5-11-21)20-25(33)31(27(28)35)17-14-22-12-6-8-15-29-22/h3-6,8,10-12,15,23H,2,7,9,13-14,16-20H2,1H3/t23-,28-/m0/s1
InChIKeyLLXAOGVXMUELSB-FIPFOOKPSA-N
MW491.59 g/mol
LogP3.05
Rot. Bonds9

About ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate

ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate (PubChem CID 26359168) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate
PubChem CID26359168
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Nameethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O
InChIInChI=1S/C28H33N3O5/c1-2-36-26(34)18-23-13-7-9-16-30(23)24(32)19-28(21-10-4-3-5-11-21)20-25(33)31(27(28)35)17-14-22-12-6-8-15-29-22/h3-6,8,10-12,15,23H,2,7,9,13-14,16-20H2,1H3/t23-,28-/m0/s1
InChIKeyLLXAOGVXMUELSB-FIPFOOKPSA-N
XLogP3.05
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[2-[(2S)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 42429801
2-[(3R)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetic acid
CID 125170964
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 45219975
(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 98585583
3-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 118754742
ethyl 2-[(2R)-1-[2-[(3R)-3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate
CID 25327742
(3R)-3-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 29085729
(3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 42379886
N-(dicyclopropylmethyl)-2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]-N-methylacetamide
CID 26278956
2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 42168870
ethyl 2-[(2S)-1-[2-[(3S)-1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate
CID 42382945
2-[2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
CID 45196517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate (CID 26359168) is ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate is CCOC(=O)C[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O.
What is the InChIKey of ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate?
The InChIKey is LLXAOGVXMUELSB-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-2-36-26(34)18-23-13-7-9-16-30(23)24(32)19-28(21-10-4-3-5-11-21)20-25(33)31(27(28)35)17-14-22-12-6-8-15-29-22/h3-6,8,10-12,15,23H,2,7,9,13-14,16-20H2,1H3/t23-,28-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate?
ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate has a molecular weight of 491.59 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[2-[(3S)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetyl]piperidin-2-yl]acetate is sourced from PubChem (CID 26359168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).