tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate

C26H31N5O5 — CID 58409587

About tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate

tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate (PubChem CID 58409587) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate
• PubChem CID: 58409587
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate
• SMILES: Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3cccc(CCC(=O)OC(C)(C)C)c3)C2=O)cn1
• InChI: InChI=1S/C26H31N5O5/c1-17-22(18(2)36-28-17)15-30-14-21(12-27-30)31-23(32)16-29(25(31)34)13-20-8-6-7-19(11-20)9-10-24(33)35-26(3,4)5/h6-8,11-12,14H,9-10,13,15-16H2,1-5H3
• InChIKey: VTISXPTVCBVBTQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 110.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate?

The IUPAC name of tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate (CID 58409587) is tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate is Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3cccc(CCC(=O)OC(C)(C)C)c3)C2=O)cn1.

What is the InChIKey of tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate?

The InChIKey is VTISXPTVCBVBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-17-22(18(2)36-28-17)15-30-14-21(12-27-30)31-23(32)16-29(25(31)34)13-20-8-6-7-19(11-20)9-10-24(33)35-26(3,4)5/h6-8,11-12,14H,9-10,13,15-16H2,1-5H3.

What are the key properties of tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate?

tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate has a molecular weight of 493.56 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 58409587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).