methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate

C22H31N3O5 — CID 7619856

About methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate

methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate (PubChem CID 7619856) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
• PubChem CID: 7619856
• Molecular Formula: C22H31N3O5
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.23
• IUPAC Name: methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
• SMILES: COC(=O)CCn1c(C)cc(C(=O)CN2C(=O)N[C@](C)(C3CCCCC3)C2=O)c1C
• InChI: InChI=1S/C22H31N3O5/c1-14-12-17(15(2)24(14)11-10-19(27)30-4)18(26)13-25-20(28)22(3,23-21(25)29)16-8-6-5-7-9-16/h12,16H,5-11,13H2,1-4H3,(H,23,29)/t22-/m1/s1
• InChIKey: YEIXTSZYMWQRHK-JOCHJYFZSA-N
• XLogP: 2.74
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
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 methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?

The IUPAC name of methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate (CID 7619856) is methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate.

What is the SMILES notation for methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?

The canonical SMILES for methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate is COC(=O)CCn1c(C)cc(C(=O)CN2C(=O)N[C@](C)(C3CCCCC3)C2=O)c1C.

What is the InChIKey of methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?

The InChIKey is YEIXTSZYMWQRHK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-14-12-17(15(2)24(14)11-10-19(27)30-4)18(26)13-25-20(28)22(3,23-21(25)29)16-8-6-5-7-9-16/h12,16H,5-11,13H2,1-4H3,(H,23,29)/t22-/m1/s1.

What are the key properties of methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?

methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate has a molecular weight of 417.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate is sourced from PubChem (CID 7619856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).