3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride

C26H30ClN5O4 — CID 18991007

About 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride

3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 18991007) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride
• PubChem CID: 18991007
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(N2CC(N3CCN(C(C)=O)CC3)=C(c3ccc(CCC(=O)O)cc3)C2=O)cc1
• InChI: InChI=1S/C26H29N5O4.ClH/c1-17(32)29-12-14-30(15-13-29)22-16-31(21-9-7-20(8-10-21)25(27)28)26(35)24(22)19-5-2-18(3-6-19)4-11-23(33)34;/h2-3,5-10H,4,11-16H2,1H3,(H3,27,28)(H,33,34);1H
• InChIKey: RGWJRTNSXCDOJQ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride?

The IUPAC name of 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride (CID 18991007) is 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N2CC(N3CCN(C(C)=O)CC3)=C(c3ccc(CCC(=O)O)cc3)C2=O)cc1.

What is the InChIKey of 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride?

The InChIKey is RGWJRTNSXCDOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4.ClH/c1-17(32)29-12-14-30(15-13-29)22-16-31(21-9-7-20(8-10-21)25(27)28)26(35)24(22)19-5-2-18(3-6-19)4-11-23(33)34;/h2-3,5-10H,4,11-16H2,1H3,(H3,27,28)(H,33,34);1H.

What are the key properties of 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride?

3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 512.01 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 18991007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).