2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C31H31N5O5S — CID 100587256

About 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 100587256) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 100587256
• Molecular Formula: C31H31N5O5S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.20
• IUPAC Name: 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C(=O)O)c2C)ccc1OC
• InChI: InChI=1S/C31H31N5O5S/c1-18-15-22(19(2)35(18)25-11-6-5-9-21(25)30(38)39)29-28(23-10-7-8-14-32-23)34-31(42)36(29)20-12-13-26(41-4)24(16-20)33-27(37)17-40-3/h5-16,28-29H,17H2,1-4H3,(H,33,37)(H,34,42)(H,38,39)/t28-,29+/m0/s1
• InChIKey: DYPRLJXPOAAWRD-URLMMPGGSA-N
• XLogP: 4.96
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
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 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 100587256) is 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C(=O)O)c2C)ccc1OC.

What is the InChIKey of 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is DYPRLJXPOAAWRD-URLMMPGGSA-N. The full InChI is InChI=1S/C31H31N5O5S/c1-18-15-22(19(2)35(18)25-11-6-5-9-21(25)30(38)39)29-28(23-10-7-8-14-32-23)34-31(42)36(29)20-12-13-26(41-4)24(16-20)33-27(37)17-40-3/h5-16,28-29H,17H2,1-4H3,(H,33,37)(H,34,42)(H,38,39)/t28-,29+/m0/s1.

What are the key properties of 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 585.69 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100587256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).