N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C20H25N3O4S — CID 95788992

IUPACN-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCC(C)N1C(=O)C[C@H](NC(=O)c2ccccc2SCC(=O)N2CCCC2)C1=O
InChIInChI=1S/C20H25N3O4S/c1-13(2)23-17(24)11-15(20(23)27)21-19(26)14-7-3-4-8-16(14)28-12-18(25)22-9-5-6-10-22/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,21,26)/t15-/m0/s1
InChIKeyWKKVSBZSZJVYPR-HNNXBMFYSA-N
MW403.50 g/mol
LogP1.67
Rot. Bonds6

About N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 95788992) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID95788992
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCC(C)N1C(=O)C[C@H](NC(=O)c2ccccc2SCC(=O)N2CCCC2)C1=O
InChIInChI=1S/C20H25N3O4S/c1-13(2)23-17(24)11-15(20(23)27)21-19(26)14-7-3-4-8-16(14)28-12-18(25)22-9-5-6-10-22/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,21,26)/t15-/m0/s1
InChIKeyWKKVSBZSZJVYPR-HNNXBMFYSA-N
XLogP1.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 95788992) is N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is CC(C)N1C(=O)C[C@H](NC(=O)c2ccccc2SCC(=O)N2CCCC2)C1=O.
What is the InChIKey of N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is WKKVSBZSZJVYPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-13(2)23-17(24)11-15(20(23)27)21-19(26)14-7-3-4-8-16(14)28-12-18(25)22-9-5-6-10-22/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,21,26)/t15-/m0/s1.
What are the key properties of N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 403.50 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 95788992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).