N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide

C35H50N4O6S — CID 158020922

About N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide

N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide (PubChem CID 158020922) has the molecular formula C35H50N4O6S and a molecular weight of 654.87 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide
• PubChem CID: 158020922
• Molecular Formula: C35H50N4O6S
• Molecular Weight: 654.87 g/mol
• Exact Mass: 654.35
• IUPAC Name: N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCC(=O)NCCOCCOCCOCCOC34CC5CC(CC(C5)C3)C4)C2=S)cc1C
• InChI: InChI=1S/C35H50N4O6S/c1-25-18-29(7-8-30(25)36-4)39-32(41)34(2,3)38(33(39)46)10-5-6-31(40)37-9-11-42-12-13-43-14-15-44-16-17-45-35-22-26-19-27(23-35)21-28(20-26)24-35/h7-8,18,26-28H,5-6,9-17,19-24H2,1-3H3,(H,37,40)
• InChIKey: ZJLMWUJIOHHSDW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 93.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.87
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide?

The IUPAC name of N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide (CID 158020922) is N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide.

What is the SMILES notation for N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide?

The canonical SMILES for N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCC(=O)NCCOCCOCCOCCOC34CC5CC(CC(C5)C3)C4)C2=S)cc1C.

What is the InChIKey of N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide?

The InChIKey is ZJLMWUJIOHHSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O6S/c1-25-18-29(7-8-30(25)36-4)39-32(41)34(2,3)38(33(39)46)10-5-6-31(40)37-9-11-42-12-13-43-14-15-44-16-17-45-35-22-26-19-27(23-35)21-28(20-26)24-35/h7-8,18,26-28H,5-6,9-17,19-24H2,1-3H3,(H,37,40).

What are the key properties of N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide?

N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide has a molecular weight of 654.87 g/mol, XLogP of 5.19, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide is sourced from PubChem (CID 158020922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).