methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C34H37N5O4S — CID 133242537

About methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 133242537) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 133242537
• Molecular Formula: C34H37N5O4S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.26
• IUPAC Name: methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)(C)C)c(OC)c3)c2C)c1
• InChI: InChI=1S/C34H37N5O4S/c1-20-17-25(21(2)38(20)23-12-10-11-22(18-23)31(40)43-7)30-29(27-13-8-9-16-35-27)37-33(44)39(30)24-14-15-26(28(19-24)42-6)36-32(41)34(3,4)5/h8-19,29-30H,1-7H3,(H,36,41)(H,37,44)
• InChIKey: DRKSGVWDKKUYEG-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 133242537) is methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)(C)C)c(OC)c3)c2C)c1.

What is the InChIKey of methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is DRKSGVWDKKUYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4S/c1-20-17-25(21(2)38(20)23-12-10-11-22(18-23)31(40)43-7)30-29(27-13-8-9-16-35-27)37-33(44)39(30)24-14-15-26(28(19-24)42-6)36-32(41)34(3,4)5/h8-19,29-30H,1-7H3,(H,36,41)(H,37,44).

What are the key properties of methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 611.77 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 133242537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).