tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid

C32H49N5O5 — CID 118255418

About tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid

tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid (PubChem CID 118255418) has the molecular formula C32H49N5O5 and a molecular weight of 583.77 g/mol. Its IUPAC name is tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid
• PubChem CID: 118255418
• Molecular Formula: C32H49N5O5
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.37
• IUPAC Name: tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid
• SMILES: CCCCCCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=NC(=O)OC(C)(C)C)N(C(=O)O)C(C)(C)C)n2)cc1
• InChI: InChI=1S/C32H49N5O5/c1-8-9-10-11-12-13-14-15-16-23-17-19-24(20-18-23)26-33-27(42-35-26)25-21-22-36(25)28(34-29(38)41-32(5,6)7)37(30(39)40)31(2,3)4/h17-20,25H,8-16,21-22H2,1-7H3,(H,39,40)/t25-/m0/s1
• InChIKey: RETXJGOLDLWQGK-VWLOTQADSA-N
• XLogP: 8.24
• TPSA: 121.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid?

The IUPAC name of tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid (CID 118255418) is tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid.

What is the SMILES notation for tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid?

The canonical SMILES for tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid is CCCCCCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=NC(=O)OC(C)(C)C)N(C(=O)O)C(C)(C)C)n2)cc1.

What is the InChIKey of tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid?

The InChIKey is RETXJGOLDLWQGK-VWLOTQADSA-N. The full InChI is InChI=1S/C32H49N5O5/c1-8-9-10-11-12-13-14-15-16-23-17-19-24(20-18-23)26-33-27(42-35-26)25-21-22-36(25)28(34-29(38)41-32(5,6)7)37(30(39)40)31(2,3)4/h17-20,25H,8-16,21-22H2,1-7H3,(H,39,40)/t25-/m0/s1.

What are the key properties of tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid?

tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid has a molecular weight of 583.77 g/mol, XLogP of 8.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid is sourced from PubChem (CID 118255418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).