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

C32H36ClN5O5 — CID 118631782

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

(2S)-2-[[(2S,4S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 118631782) has the molecular formula C32H36ClN5O5 and a molecular weight of 606.12 g/mol. Its IUPAC name is (2S)-2-[[(2S,4S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,4S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
• PubChem CID: 118631782
• Molecular Formula: C32H36ClN5O5
• Molecular Weight: 606.12 g/mol
• Exact Mass: 605.24
• IUPAC Name: (2S)-2-[[(2S,4S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
• SMILES: CCCCCn1c(N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C32H36ClN5O5/c1-2-3-7-16-36-28(18-29(40)38-20-26(35-32(36)38)22-11-13-23(33)14-12-22)37-19-24(39)17-27(37)30(41)34-25(31(42)43)15-10-21-8-5-4-6-9-21/h4-6,8-9,11-14,18,20,24-25,27,39H,2-3,7,10,15-17,19H2,1H3,(H,34,41)(H,42,43)/t24-,25-,27-/m0/s1
• InChIKey: IOXWOCKYEUEGAI-KLJDGLGGSA-N
• XLogP: 4.15
• TPSA: 129.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.12
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
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 (2S)-2-[[(2S,4S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S,4S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid (CID 118631782) is (2S)-2-[[(2S,4S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S,4S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid is CCCCCn1c(N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.

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

The InChIKey is IOXWOCKYEUEGAI-KLJDGLGGSA-N. The full InChI is InChI=1S/C32H36ClN5O5/c1-2-3-7-16-36-28(18-29(40)38-20-26(35-32(36)38)22-11-13-23(33)14-12-22)37-19-24(39)17-27(37)30(41)34-25(31(42)43)15-10-21-8-5-4-6-9-21/h4-6,8-9,11-14,18,20,24-25,27,39H,2-3,7,10,15-17,19H2,1H3,(H,34,41)(H,42,43)/t24-,25-,27-/m0/s1.

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

(2S)-2-[[(2S,4S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 606.12 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,4S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 118631782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).