2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C30H29N5O4S — CID 100593009

About 2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 100593009) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 100593009
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: 2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C(=O)O)c2C)cc1NC(C)=O
• InChI: InChI=1S/C30H29N5O4S/c1-17-15-22(18(2)34(17)25-11-6-5-9-21(25)29(37)38)28-27(23-10-7-8-14-31-23)33-30(40)35(28)20-12-13-26(39-4)24(16-20)32-19(3)36/h5-16,27-28H,1-4H3,(H,32,36)(H,33,40)(H,37,38)/t27-,28-/m1/s1
• InChIKey: UAENIPZGRSNRHU-VSGBNLITSA-N
• XLogP: 5.33
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 100593009) is 2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C(=O)O)c2C)cc1NC(C)=O.

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

The InChIKey is UAENIPZGRSNRHU-VSGBNLITSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-17-15-22(18(2)34(17)25-11-6-5-9-21(25)29(37)38)28-27(23-10-7-8-14-31-23)33-30(40)35(28)20-12-13-26(39-4)24(16-20)32-19(3)36/h5-16,27-28H,1-4H3,(H,32,36)(H,33,40)(H,37,38)/t27-,28-/m1/s1.

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

2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 555.66 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4R,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100593009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).