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

C32H33N5O4S — CID 100546857

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

methyl 3-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100546857) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is methyl 3-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 100546857
• Molecular Formula: C32H33N5O4S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.23
• IUPAC Name: methyl 3-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)(C)C)c(OC)c2)c1
• InChI: InChI=1S/C32H33N5O4S/c1-32(2,3)30(39)34-23-15-14-22(19-26(23)40-4)37-28(27(35-31(37)42)24-12-6-7-16-33-24)25-13-9-17-36(25)21-11-8-10-20(18-21)29(38)41-5/h6-19,27-28H,1-5H3,(H,34,39)(H,35,42)/t27-,28-/m1/s1
• InChIKey: MEMQVUAHAWBCNR-VSGBNLITSA-N
• XLogP: 5.83
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100546857) is methyl 3-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

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

The canonical SMILES for methyl 3-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)(C)C)c(OC)c2)c1.

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

The InChIKey is MEMQVUAHAWBCNR-VSGBNLITSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-32(2,3)30(39)34-23-15-14-22(19-26(23)40-4)37-28(27(35-31(37)42)24-12-6-7-16-33-24)25-13-9-17-36(25)21-11-8-10-20(18-21)29(38)41-5/h6-19,27-28H,1-5H3,(H,34,39)(H,35,42)/t27-,28-/m1/s1.

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

methyl 3-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 583.71 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100546857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).