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

C30H29N5O3S — CID 100667958

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

4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 100667958) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 100667958
• Molecular Formula: C30H29N5O3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.20
• IUPAC Name: 4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H29N5O3S/c1-19-18-24(20(2)35(19)23-13-11-21(12-14-23)29(37)38)28-27(25-10-6-7-16-31-25)33-30(39)34(28)17-15-26(36)32-22-8-4-3-5-9-22/h3-14,16,18,27-28H,15,17H2,1-2H3,(H,32,36)(H,33,39)(H,37,38)/t27-,28-/m0/s1
• InChIKey: FPQBJYGFVPEWQE-NSOVKSMOSA-N
• XLogP: 5.19
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	5.19
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 4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 100667958) is 4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1.

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

The InChIKey is FPQBJYGFVPEWQE-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-19-18-24(20(2)35(19)23-13-11-21(12-14-23)29(37)38)28-27(25-10-6-7-16-31-25)33-30(39)34(28)17-15-26(36)32-22-8-4-3-5-9-22/h3-14,16,18,27-28H,15,17H2,1-2H3,(H,32,36)(H,33,39)(H,37,38)/t27-,28-/m0/s1.

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

4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 539.66 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100667958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).