tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide

C24H38IN5O3 — CID 109430742

About tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide (PubChem CID 109430742) has the molecular formula C24H38IN5O3 and a molecular weight of 571.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
• PubChem CID: 109430742
• Molecular Formula: C24H38IN5O3
• Molecular Weight: 571.50 g/mol
• Exact Mass: 571.20
• IUPAC Name: tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCc1nc(C)c(C)o1)NCC(NC(=O)OC(C)(C)C)c1ccc(C(C)C)cc1.I
• InChI: InChI=1S/C24H37N5O3.HI/c1-15(2)18-9-11-19(12-10-18)20(29-23(30)32-24(5,6)7)13-26-22(25-8)27-14-21-28-16(3)17(4)31-21;/h9-12,15,20H,13-14H2,1-8H3,(H,29,30)(H2,25,26,27);1H
• InChIKey: OOMJWAAPPOEAAZ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.50
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide (CID 109430742) is tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)NCC(NC(=O)OC(C)(C)C)c1ccc(C(C)C)cc1.I.

What is the InChIKey of tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?

The InChIKey is OOMJWAAPPOEAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3.HI/c1-15(2)18-9-11-19(12-10-18)20(29-23(30)32-24(5,6)7)13-26-22(25-8)27-14-21-28-16(3)17(4)31-21;/h9-12,15,20H,13-14H2,1-8H3,(H,29,30)(H2,25,26,27);1H.

What are the key properties of tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide has a molecular weight of 571.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide is sourced from PubChem (CID 109430742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).