N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide

C34H39N5O2S — CID 100542962

About N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide

N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (PubChem CID 100542962) has the molecular formula C34H39N5O2S and a molecular weight of 581.79 g/mol. Its IUPAC name is N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
• PubChem CID: 100542962
• Molecular Formula: C34H39N5O2S
• Molecular Weight: 581.79 g/mol
• Exact Mass: 581.28
• IUPAC Name: N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
• SMILES: CCc1ccccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)(C)C)c(OC)c2)c1C
• InChI: InChI=1S/C34H39N5O2S/c1-8-23-13-9-10-15-28(23)38-21(2)19-25(22(38)3)31-30(27-14-11-12-18-35-27)37-33(42)39(31)24-16-17-26(29(20-24)41-7)36-32(40)34(4,5)6/h9-20,30-31H,8H2,1-7H3,(H,36,40)(H,37,42)/t30-,31-/m0/s1
• InChIKey: CTESSJHBZBBPHW-CONSDPRKSA-N
• XLogP: 7.22
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.79
LogP ≤ 5	7.22
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,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (CID 100542962) is N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is CCc1ccccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)(C)C)c(OC)c2)c1C.

What is the InChIKey of N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The InChIKey is CTESSJHBZBBPHW-CONSDPRKSA-N. The full InChI is InChI=1S/C34H39N5O2S/c1-8-23-13-9-10-15-28(23)38-21(2)19-25(22(38)3)31-30(27-14-11-12-18-35-27)37-33(42)39(31)24-16-17-26(29(20-24)41-7)36-32(40)34(4,5)6/h9-20,30-31H,8H2,1-7H3,(H,36,40)(H,37,42)/t30-,31-/m0/s1.

What are the key properties of N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide has a molecular weight of 581.79 g/mol, XLogP of 7.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5S)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100542962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).