2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide

C27H29N3O4S — CID 26354778

IUPAC2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@H](c1cccs1)N(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O
InChIInChI=1S/C27H29N3O4S/c1-20(23-12-7-16-35-23)29(2)24(31)17-27(21-9-4-3-5-10-21)18-25(32)30(26(27)33)14-8-15-34-22-11-6-13-28-19-22/h3-7,9-13,16,19-20H,8,14-15,17-18H2,1-2H3/t20-,27+/m1/s1
InChIKeyAFYDONUTMOKIST-HRFSGMKKSA-N
MW491.61 g/mol
LogP4.22
Rot. Bonds10

About 2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide

2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide (PubChem CID 26354778) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
PubChem CID26354778
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@H](c1cccs1)N(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O
InChIInChI=1S/C27H29N3O4S/c1-20(23-12-7-16-35-23)29(2)24(31)17-27(21-9-4-3-5-10-21)18-25(32)30(26(27)33)14-8-15-34-22-11-6-13-28-19-22/h3-7,9-13,16,19-20H,8,14-15,17-18H2,1-2H3/t20-,27+/m1/s1
InChIKeyAFYDONUTMOKIST-HRFSGMKKSA-N
XLogP4.22
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-propan-2-ylacetamide
CID 45187724
2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 125160373
2-[(3R)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide
CID 42429191
(3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 42424315
2-[(3R)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 42485318
3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 45216583
(3R)-3-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 26355379
2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 42438277
1-[2-[2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide
CID 45216462
(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 98582039
N-methyl-2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 42166097
2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 42343610

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide (CID 26354778) is 2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide is C[C@H](c1cccs1)N(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is AFYDONUTMOKIST-HRFSGMKKSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-20(23-12-7-16-35-23)29(2)24(31)17-27(21-9-4-3-5-10-21)18-25(32)30(26(27)33)14-8-15-34-22-11-6-13-28-19-22/h3-7,9-13,16,19-20H,8,14-15,17-18H2,1-2H3/t20-,27+/m1/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 491.61 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 26354778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).