3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid

C28H36ClN5O4 — CID 118631680

About 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid

3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid (PubChem CID 118631680) has the molecular formula C28H36ClN5O4 and a molecular weight of 542.08 g/mol. Its IUPAC name is 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid
• PubChem CID: 118631680
• Molecular Formula: C28H36ClN5O4
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.25
• IUPAC Name: 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid
• SMILES: CCCCCn1c(N2CCC[C@H]2C(=O)NC(C)(C)C(C)C(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C28H36ClN5O4/c1-5-6-7-14-33-23(32-15-8-9-22(32)25(36)31-28(3,4)18(2)26(37)38)16-24(35)34-17-21(30-27(33)34)19-10-12-20(29)13-11-19/h10-13,16-18,22H,5-9,14-15H2,1-4H3,(H,31,36)(H,37,38)/t18?,22-/m0/s1
• InChIKey: MALBPWCRNSLPFE-YSYXNDDBSA-N
• XLogP: 4.59
• TPSA: 108.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid?

The IUPAC name of 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid (CID 118631680) is 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid.

What is the SMILES notation for 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid?

The canonical SMILES for 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid is CCCCCn1c(N2CCC[C@H]2C(=O)NC(C)(C)C(C)C(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.

What is the InChIKey of 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid?

The InChIKey is MALBPWCRNSLPFE-YSYXNDDBSA-N. The full InChI is InChI=1S/C28H36ClN5O4/c1-5-6-7-14-33-23(32-15-8-9-22(32)25(36)31-28(3,4)18(2)26(37)38)16-24(35)34-17-21(30-27(33)34)19-10-12-20(29)13-11-19/h10-13,16-18,22H,5-9,14-15H2,1-4H3,(H,31,36)(H,37,38)/t18?,22-/m0/s1.

What are the key properties of 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid?

3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid has a molecular weight of 542.08 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 118631680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).