2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid

C34H37N5O5 — CID 152597711

About 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid

2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid (PubChem CID 152597711) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid
• PubChem CID: 152597711
• Molecular Formula: C34H37N5O5
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.28
• IUPAC Name: 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid
• SMILES: Cc1cc(C)nc(N2CCN(c3ccc(N(CC(=O)O)C(=O)C(=O)c4c(-c5ccccc5)cc(C)n4CCO)cc3)CC2)c1
• InChI: InChI=1S/C34H37N5O5/c1-23-19-24(2)35-30(20-23)37-15-13-36(14-16-37)27-9-11-28(12-10-27)39(22-31(41)42)34(44)33(43)32-29(26-7-5-4-6-8-26)21-25(3)38(32)17-18-40/h4-12,19-21,40H,13-18,22H2,1-3H3,(H,41,42)
• InChIKey: YWVSSJXQYQWFBC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid?

The IUPAC name of 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid (CID 152597711) is 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid.

What is the SMILES notation for 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid?

The canonical SMILES for 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid is Cc1cc(C)nc(N2CCN(c3ccc(N(CC(=O)O)C(=O)C(=O)c4c(-c5ccccc5)cc(C)n4CCO)cc3)CC2)c1.

What is the InChIKey of 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid?

The InChIKey is YWVSSJXQYQWFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-23-19-24(2)35-30(20-23)37-15-13-36(14-16-37)27-9-11-28(12-10-27)39(22-31(41)42)34(44)33(43)32-29(26-7-5-4-6-8-26)21-25(3)38(32)17-18-40/h4-12,19-21,40H,13-18,22H2,1-3H3,(H,41,42).

What are the key properties of 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid?

2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid has a molecular weight of 595.70 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-N-[2-[1-(2-hydroxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl]anilino]acetic acid is sourced from PubChem (CID 152597711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).