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

C35H31N5O4S — CID 100537237

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

3-[2,5-dimethyl-3-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 100537237) has the molecular formula C35H31N5O4S and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-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-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 100537237
• Molecular Formula: C35H31N5O4S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.21
• IUPAC Name: 3-[2,5-dimethyl-3-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c(C)n1-c1cccc(C(=O)O)c1
• InChI: InChI=1S/C35H31N5O4S/c1-22-19-29(23(2)39(22)27-10-8-9-24(20-27)34(42)43)33-32(30-13-6-7-18-36-30)38-35(45)40(33)26-16-14-25(15-17-26)37-31(41)21-44-28-11-4-3-5-12-28/h3-20,32-33H,21H2,1-2H3,(H,37,41)(H,38,45)(H,42,43)/t32-,33-/m0/s1
• InChIKey: PJKUBISENNZJFB-LQJZCPKCSA-N
• XLogP: 6.38
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	6.38
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 3-[2,5-dimethyl-3-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-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-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 100537237) is 3-[2,5-dimethyl-3-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-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-[4-[(2-phenoxyacetyl)amino]phenyl]-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-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c(C)n1-c1cccc(C(=O)O)c1.

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

The InChIKey is PJKUBISENNZJFB-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H31N5O4S/c1-22-19-29(23(2)39(22)27-10-8-9-24(20-27)34(42)43)33-32(30-13-6-7-18-36-30)38-35(45)40(33)26-16-14-25(15-17-26)37-31(41)21-44-28-11-4-3-5-12-28/h3-20,32-33H,21H2,1-2H3,(H,37,41)(H,38,45)(H,42,43)/t32-,33-/m0/s1.

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

3-[2,5-dimethyl-3-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 617.73 g/mol, XLogP of 6.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dimethyl-3-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100537237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).