3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

C31H31N5O3S — CID 100682860

About 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 100682860) has the molecular formula C31H31N5O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 100682860
• Molecular Formula: C31H31N5O3S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.21
• IUPAC Name: 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)cc1
• InChI: InChI=1S/C31H31N5O3S/c1-19-10-12-23(13-11-19)33-27(37)14-16-35-29(28(34-31(35)40)26-9-4-5-15-32-26)25-17-20(2)36(21(25)3)24-8-6-7-22(18-24)30(38)39/h4-13,15,17-18,28-29H,14,16H2,1-3H3,(H,33,37)(H,34,40)(H,38,39)/t28-,29-/m0/s1
• InChIKey: FOMJPACKHYFIEJ-VMPREFPWSA-N
• XLogP: 5.50
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
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 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 100682860) is 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)cc1.

What is the InChIKey of 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The InChIKey is FOMJPACKHYFIEJ-VMPREFPWSA-N. The full InChI is InChI=1S/C31H31N5O3S/c1-19-10-12-23(13-11-19)33-27(37)14-16-35-29(28(34-31(35)40)26-9-4-5-15-32-26)25-17-20(2)36(21(25)3)24-8-6-7-22(18-24)30(38)39/h4-13,15,17-18,28-29H,14,16H2,1-3H3,(H,33,37)(H,34,40)(H,38,39)/t28-,29-/m0/s1.

What are the key properties of 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 553.69 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100682860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).