5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid

C27H30N6O6 — CID 66651828

About 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid (PubChem CID 66651828) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid
• PubChem CID: 66651828
• Molecular Formula: C27H30N6O6
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-n3cccn3)n2)CC1
• InChI: InChI=1S/C27H30N6O6/c1-2-39-27(38)32-15-13-31(14-16-32)26(37)21(9-10-24(34)35)30-25(36)22-17-20(19-7-4-3-5-8-19)18-23(29-22)33-12-6-11-28-33/h3-8,11-12,17-18,21H,2,9-10,13-16H2,1H3,(H,30,36)(H,34,35)
• InChIKey: GNYIINRQBKJSTM-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 146.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid?

The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid (CID 66651828) is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid.

What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid?

The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-n3cccn3)n2)CC1.

What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid?

The InChIKey is GNYIINRQBKJSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6/c1-2-39-27(38)32-15-13-31(14-16-32)26(37)21(9-10-24(34)35)30-25(36)22-17-20(19-7-4-3-5-8-19)18-23(29-22)33-12-6-11-28-33/h3-8,11-12,17-18,21H,2,9-10,13-16H2,1H3,(H,30,36)(H,34,35).

What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid?

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid has a molecular weight of 534.57 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenyl-6-pyrazol-1-ylpyridine-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 66651828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).