(4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C33H40N4O8S — CID 21314506

About (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

(4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 21314506) has the molecular formula C33H40N4O8S and a molecular weight of 652.77 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
• PubChem CID: 21314506
• Molecular Formula: C33H40N4O8S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.26
• IUPAC Name: (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
• SMILES: C=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(N2C(=O)C(c3ccccc3)N(N=O)C2(C)C)C1S(=O)OC1CCCCC1
• InChI: InChI=1S/C33H40N4O8S/c1-21(2)26(32(40)44-20-22-16-18-24(43-5)19-17-22)35-29(38)28(31(35)46(42)45-25-14-10-7-11-15-25)36-30(39)27(23-12-8-6-9-13-23)37(34-41)33(36,3)4/h6,8-9,12-13,16-19,25-28,31H,1,7,10-11,14-15,20H2,2-5H3
• InChIKey: UJWGQLQLAVUZII-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 135.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The IUPAC name of (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 21314506) is (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

What is the SMILES notation for (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The canonical SMILES for (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(N2C(=O)C(c3ccccc3)N(N=O)C2(C)C)C1S(=O)OC1CCCCC1.

What is the InChIKey of (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The InChIKey is UJWGQLQLAVUZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O8S/c1-21(2)26(32(40)44-20-22-16-18-24(43-5)19-17-22)35-29(38)28(31(35)46(42)45-25-14-10-7-11-15-25)36-30(39)27(23-12-8-6-9-13-23)37(34-41)33(36,3)4/h6,8-9,12-13,16-19,25-28,31H,1,7,10-11,14-15,20H2,2-5H3.

What are the key properties of (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

(4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 652.77 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 2-[2-cyclohexyloxysulfinyl-3-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 21314506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).