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

C₂₉H₂₉N₅O₄S₂ — CID 100639808

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

3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 100639808) has the molecular formula C₂₉H₂₉N₅O₄S₂ and a molecular weight of 575.72 g/mol. Its IUPAC name is 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 100639808
• Molecular Formula: C₂₉H₂₉N₅O₄S₂
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.17
• IUPAC Name: 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C29H29N5O4S2/c1-17-14-22(11-12-24(17)32-40(4,37)38)34-27(26(31-29(34)39)25-10-5-6-13-30-25)23-15-18(2)33(19(23)3)21-9-7-8-20(16-21)28(35)36/h5-16,26-27,32H,1-4H3,(H,31,39)(H,35,36)/t26-,27-/m0/s1
• InChIKey: QPWNSBGGESYVOU-SVBPBHIXSA-N
• XLogP: 5.04
• TPSA: 116.56 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	575.72
LogP ≤ 5	5.04
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-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 100639808) is 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)ccc1NS(C)(=O)=O.

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

The InChIKey is QPWNSBGGESYVOU-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H29N5O4S2/c1-17-14-22(11-12-24(17)32-40(4,37)38)34-27(26(31-29(34)39)25-10-5-6-13-30-25)23-15-18(2)33(19(23)3)21-9-7-8-20(16-21)28(35)36/h5-16,26-27,32H,1-4H3,(H,31,39)(H,35,36)/t26-,27-/m0/s1.

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

3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 575.72 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100639808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 100639808 — identifiers, structure, computed properties (public domain)

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