5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C27H33N5O7 — CID 69258265

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 69258265) has the molecular formula C27H33N5O7 and a molecular weight of 539.59 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 69258265
• Molecular Formula: C27H33N5O7
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.24
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C/C=C/CO)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C27H33N5O7/c1-2-39-27(38)32-15-13-31(14-16-32)26(37)21(11-12-23(34)35)30-25(36)22-18-20(10-6-7-17-33)28-24(29-22)19-8-4-3-5-9-19/h3-9,18,21,33H,2,10-17H2,1H3,(H,30,36)(H,34,35)/b7-6+
• InChIKey: GCTGLCCTMUKYEJ-VOTSOKGWSA-N
• XLogP: 1.50
• TPSA: 162.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 69258265) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C/C=C/CO)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is GCTGLCCTMUKYEJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H33N5O7/c1-2-39-27(38)32-15-13-31(14-16-32)26(37)21(11-12-23(34)35)30-25(36)22-18-20(10-6-7-17-33)28-24(29-22)19-8-4-3-5-9-19/h3-9,18,21,33H,2,10-17H2,1H3,(H,30,36)(H,34,35)/b7-6+.

What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 539.59 g/mol, XLogP of 1.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 69258265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).