2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide

C25H31N3O5 — CID 42168387

IUPAC2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide
SMILESCOCCCN1C(=O)C[C@@](CC(=O)NC[C@@H](C)Oc2cccnc2)(c2ccccc2C)C1=O
InChIInChI=1S/C25H31N3O5/c1-18-8-4-5-10-21(18)25(15-23(30)28(24(25)31)12-7-13-32-3)14-22(29)27-16-19(2)33-20-9-6-11-26-17-20/h4-6,8-11,17,19H,7,12-16H2,1-3H3,(H,27,29)/t19-,25+/m1/s1
InChIKeyGPAKBDAEIYJOEJ-CLOONOSVSA-N
MW453.54 g/mol
LogP2.40
Rot. Bonds11

About 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide

2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide (PubChem CID 42168387) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide
PubChem CID42168387
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide
SMILESCOCCCN1C(=O)C[C@@](CC(=O)NC[C@@H](C)Oc2cccnc2)(c2ccccc2C)C1=O
InChIInChI=1S/C25H31N3O5/c1-18-8-4-5-10-21(18)25(15-23(30)28(24(25)31)12-7-13-32-3)14-22(29)27-16-19(2)33-20-9-6-11-26-17-20/h4-6,8-11,17,19H,7,12-16H2,1-3H3,(H,27,29)/t19-,25+/m1/s1
InChIKeyGPAKBDAEIYJOEJ-CLOONOSVSA-N
XLogP2.40
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
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-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]acetamide
CID 45239840
2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
CID 45206761
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 26281389
N-(3-indazol-1-ylpropyl)-2-[(3R)-1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 26352132
1-(2-methoxyethyl)-3-(2-methylphenyl)-3-[2-oxo-2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 118755128
2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide
CID 42170193
2-[(3R)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide
CID 42170194
2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
CID 42421214
N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-[(3S)-1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 42479262
2-[2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-propan-2-ylacetamide
CID 45187724
2-ethylsulfanyl-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide
CID 124753809
3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 45184605

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide?
The IUPAC name of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide (CID 42168387) is 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide.
What is the SMILES notation for 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide?
The canonical SMILES for 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide is COCCCN1C(=O)C[C@@](CC(=O)NC[C@@H](C)Oc2cccnc2)(c2ccccc2C)C1=O.
What is the InChIKey of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide?
The InChIKey is GPAKBDAEIYJOEJ-CLOONOSVSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-18-8-4-5-10-21(18)25(15-23(30)28(24(25)31)12-7-13-32-3)14-22(29)27-16-19(2)33-20-9-6-11-26-17-20/h4-6,8-11,17,19H,7,12-16H2,1-3H3,(H,27,29)/t19-,25+/m1/s1.
What are the key properties of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide?
2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 2.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-pyridin-3-yloxypropyl]acetamide is sourced from PubChem (CID 42168387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).