2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide

C26H39N3O4 — CID 42421214

IUPAC2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
SMILESCOCCCN1C(=O)C[C@@](CC(=O)N(C)CC[C@@H](C)N2CCCC2)(c2ccccc2C)C1=O
InChIInChI=1S/C26H39N3O4/c1-20-10-5-6-11-22(20)26(19-24(31)29(25(26)32)15-9-17-33-4)18-23(30)27(3)16-12-21(2)28-13-7-8-14-28/h5-6,10-11,21H,7-9,12-19H2,1-4H3/t21-,26+/m1/s1
InChIKeyRSBDKHYYAGBRGC-RLWLMLJZSA-N
MW457.62 g/mol
LogP2.75
Rot. Bonds11

About 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide

2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide (PubChem CID 42421214) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
PubChem CID42421214
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
SMILESCOCCCN1C(=O)C[C@@](CC(=O)N(C)CC[C@@H](C)N2CCCC2)(c2ccccc2C)C1=O
InChIInChI=1S/C26H39N3O4/c1-20-10-5-6-11-22(20)26(19-24(31)29(25(26)32)15-9-17-33-4)18-23(30)27(3)16-12-21(2)28-13-7-8-14-28/h5-6,10-11,21H,7-9,12-19H2,1-4H3/t21-,26+/m1/s1
InChIKeyRSBDKHYYAGBRGC-RLWLMLJZSA-N
XLogP2.75
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide?
The IUPAC name of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide (CID 42421214) is 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide.
What is the SMILES notation for 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide?
The canonical SMILES for 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide is COCCCN1C(=O)C[C@@](CC(=O)N(C)CC[C@@H](C)N2CCCC2)(c2ccccc2C)C1=O.
What is the InChIKey of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide?
The InChIKey is RSBDKHYYAGBRGC-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-20-10-5-6-11-22(20)26(19-24(31)29(25(26)32)15-9-17-33-4)18-23(30)27(3)16-12-21(2)28-13-7-8-14-28/h5-6,10-11,21H,7-9,12-19H2,1-4H3/t21-,26+/m1/s1.
What are the key properties of 2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide?
2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide has a molecular weight of 457.62 g/mol, XLogP of 2.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 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-methyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide is sourced from PubChem (CID 42421214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).