3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

C32H32ClN5O3S — CID 100550477

About 3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 100550477) has the molecular formula C32H32ClN5O3S and a molecular weight of 602.16 g/mol. Its IUPAC name is 3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• PubChem CID: 100550477
• Molecular Formula: C32H32ClN5O3S
• Molecular Weight: 602.16 g/mol
• Exact Mass: 601.19
• IUPAC Name: 3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c1C
• InChI: InChI=1S/C32H32ClN5O3S/c1-17(2)30(39)35-25-12-11-22(16-24(25)33)38-29(28(36-32(38)42)26-8-6-7-13-34-26)23-14-19(4)37(20(23)5)27-15-21(31(40)41)10-9-18(27)3/h6-17,28-29H,1-5H3,(H,35,39)(H,36,42)(H,40,41)/t28-,29+/m1/s1
• InChIKey: JLGZHYCYZNPKJA-WDYNHAJCSA-N
• XLogP: 6.92
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.16
LogP ≤ 5	6.92
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-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (CID 100550477) is 3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c1C.

What is the InChIKey of 3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The InChIKey is JLGZHYCYZNPKJA-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H32ClN5O3S/c1-17(2)30(39)35-25-12-11-22(16-24(25)33)38-29(28(36-32(38)42)26-8-6-7-13-34-26)23-14-19(4)37(20(23)5)27-15-21(31(40)41)10-9-18(27)3/h6-17,28-29H,1-5H3,(H,35,39)(H,36,42)(H,40,41)/t28-,29+/m1/s1.

What are the key properties of 3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 602.16 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 100550477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).