[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C20H25N3O6 — CID 8848839

About [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 8848839) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

• Compound Name: [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
• PubChem CID: 8848839
• Molecular Formula: C20H25N3O6
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.17
• IUPAC Name: [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1C
• InChI: InChI=1S/C20H25N3O6/c1-10-15(12(3)24)11(2)21-16(10)17(26)13(4)29-14(25)9-23-18(27)20(22-19(23)28)7-5-6-8-20/h13,21H,5-9H2,1-4H3,(H,22,28)/t13-/m0/s1
• InChIKey: BOUOQZAUXFDXHU-ZDUSSCGKSA-N
• XLogP: 1.81
• TPSA: 125.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 8848839) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1C.

What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

The InChIKey is BOUOQZAUXFDXHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-10-15(12(3)24)11(2)21-16(10)17(26)13(4)29-14(25)9-23-18(27)20(22-19(23)28)7-5-6-8-20/h13,21H,5-9H2,1-4H3,(H,22,28)/t13-/m0/s1.

What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 403.44 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 8848839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).