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

C29H27N5O3S — CID 100684702

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

3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 100684702) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is 3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 100684702
• Molecular Formula: C29H27N5O3S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.18
• IUPAC Name: 3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C29H27N5O3S/c1-19-10-12-21(13-11-19)31-25(35)14-17-34-27(26(32-29(34)38)23-8-2-3-15-30-23)24-9-5-16-33(24)22-7-4-6-20(18-22)28(36)37/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,31,35)(H,32,38)(H,36,37)/t26-,27+/m1/s1
• InChIKey: OVMYVBIVKNBABY-SXOMAYOGSA-N
• XLogP: 4.88
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 100684702) is 3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)cc1.

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

The InChIKey is OVMYVBIVKNBABY-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-19-10-12-21(13-11-19)31-25(35)14-17-34-27(26(32-29(34)38)23-8-2-3-15-30-23)24-9-5-16-33(24)22-7-4-6-20(18-22)28(36)37/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,31,35)(H,32,38)(H,36,37)/t26-,27+/m1/s1.

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

3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 525.63 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100684702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).