methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate

C26H32ClN5O4 — CID 118631692

About methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 118631692) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate
• PubChem CID: 118631692
• Molecular Formula: C26H32ClN5O4
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.21
• IUPAC Name: methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate
• SMILES: CCCCCn1c(N2CCC[C@H]2C(=O)N[C@H](C)C(=O)OC)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C26H32ClN5O4/c1-4-5-6-13-31-22(30-14-7-8-21(30)24(34)28-17(2)25(35)36-3)15-23(33)32-16-20(29-26(31)32)18-9-11-19(27)12-10-18/h9-12,15-17,21H,4-8,13-14H2,1-3H3,(H,28,34)/t17-,21+/m1/s1
• InChIKey: NGLJDZZYMDXMEF-UTKZUKDTSA-N
• XLogP: 3.65
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate (CID 118631692) is methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate.

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

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

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

The InChIKey is NGLJDZZYMDXMEF-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H32ClN5O4/c1-4-5-6-13-31-22(30-14-7-8-21(30)24(34)28-17(2)25(35)36-3)15-23(33)32-16-20(29-26(31)32)18-9-11-19(27)12-10-18/h9-12,15-17,21H,4-8,13-14H2,1-3H3,(H,28,34)/t17-,21+/m1/s1.

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

methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 514.03 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 118631692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).