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

C29H27N5O5S — CID 100588862

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

3-[2-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 100588862) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-[2-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 100588862
• Molecular Formula: C29H27N5O5S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.17
• IUPAC Name: 3-[2-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)ccc1OC
• InChI: InChI=1S/C29H27N5O5S/c1-38-17-25(35)31-22-16-20(11-12-24(22)39-2)34-27(26(32-29(34)40)21-9-3-4-13-30-21)23-10-6-14-33(23)19-8-5-7-18(15-19)28(36)37/h3-16,26-27H,17H2,1-2H3,(H,31,35)(H,32,40)(H,36,37)/t26-,27-/m0/s1
• InChIKey: OOEKVCRNQVROCX-SVBPBHIXSA-N
• XLogP: 4.34
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
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 3-[2-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 100588862) is 3-[2-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 3-[2-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)ccc1OC.

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

The InChIKey is OOEKVCRNQVROCX-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H27N5O5S/c1-38-17-25(35)31-22-16-20(11-12-24(22)39-2)34-27(26(32-29(34)40)21-9-3-4-13-30-21)23-10-6-14-33(23)19-8-5-7-18(15-19)28(36)37/h3-16,26-27H,17H2,1-2H3,(H,31,35)(H,32,40)(H,36,37)/t26-,27-/m0/s1.

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

3-[2-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 557.63 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100588862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).