3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione

C21H26N4O4 — CID 166616853

IUPAC3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESCC(=O)N1C[C@@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C21H26N4O4/c1-15(26)23-10-17-11-24(19(28)12-25-18(27)9-22-20(25)29)14-21(17,13-23)8-7-16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3,(H,22,29)/t17-,21+/m1/s1
InChIKeyLAEMZIQGOALGBI-UTKZUKDTSA-N
MW398.46 g/mol
LogP0.48
Rot. Bonds5

About 3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione

3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 166616853) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID166616853
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESCC(=O)N1C[C@@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C21H26N4O4/c1-15(26)23-10-17-11-24(19(28)12-25-18(27)9-22-20(25)29)14-21(17,13-23)8-7-16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3,(H,22,29)/t17-,21+/m1/s1
InChIKeyLAEMZIQGOALGBI-UTKZUKDTSA-N
XLogP0.48
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione (CID 166616853) is 3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione is CC(=O)N1C[C@@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@]2(CCc2ccccc2)C1.
What is the InChIKey of 3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is LAEMZIQGOALGBI-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-15(26)23-10-17-11-24(19(28)12-25-18(27)9-22-20(25)29)14-21(17,13-23)8-7-16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3,(H,22,29)/t17-,21+/m1/s1.
What are the key properties of 3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione?
3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 398.46 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 166616853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).