N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide

C30H30BrN5O2S — CID 100580893

About N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide

N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (PubChem CID 100580893) has the molecular formula C30H30BrN5O2S and a molecular weight of 604.57 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• PubChem CID: 100580893
• Molecular Formula: C30H30BrN5O2S
• Molecular Weight: 604.57 g/mol
• Exact Mass: 603.13
• IUPAC Name: N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(Br)c3)c2C)cc1C
• InChI: InChI=1S/C30H30BrN5O2S/c1-18-14-23(11-12-25(18)33-27(37)17-38-4)36-29(28(34-30(36)39)26-10-5-6-13-32-26)24-15-19(2)35(20(24)3)22-9-7-8-21(31)16-22/h5-16,28-29H,17H2,1-4H3,(H,33,37)(H,34,39)/t28-,29+/m0/s1
• InChIKey: DZLRSRWZBRSHMP-URLMMPGGSA-N
• XLogP: 6.32
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.57
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

The IUPAC name of N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (CID 100580893) is N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

The canonical SMILES for N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(Br)c3)c2C)cc1C.

What is the InChIKey of N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

The InChIKey is DZLRSRWZBRSHMP-URLMMPGGSA-N. The full InChI is InChI=1S/C30H30BrN5O2S/c1-18-14-23(11-12-25(18)33-27(37)17-38-4)36-29(28(34-30(36)39)26-10-5-6-13-32-26)24-15-19(2)35(20(24)3)22-9-7-8-21(31)16-22/h5-16,28-29H,17H2,1-4H3,(H,33,37)(H,34,39)/t28-,29+/m0/s1.

What are the key properties of N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide has a molecular weight of 604.57 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is sourced from PubChem (CID 100580893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).