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

C27H34ClN5O4 — CID 118631728

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

(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 118631728) has the molecular formula C27H34ClN5O4 and a molecular weight of 528.05 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 118631728
• Molecular Formula: C27H34ClN5O4
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.23
• IUPAC Name: (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CCCCCn1c(N2CCC[C@H]2C(=O)N[C@H](C(=O)O)C(C)C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C27H34ClN5O4/c1-4-5-6-13-32-22(31-14-7-8-21(31)25(35)30-24(17(2)3)26(36)37)15-23(34)33-16-20(29-27(32)33)18-9-11-19(28)12-10-18/h9-12,15-17,21,24H,4-8,13-14H2,1-3H3,(H,30,35)(H,36,37)/t21-,24-/m0/s1
• InChIKey: IFFCETJXDDQLPU-URXFXBBRSA-N
• XLogP: 4.20
• TPSA: 108.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	4.20
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 (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 118631728) is (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is IFFCETJXDDQLPU-URXFXBBRSA-N. The full InChI is InChI=1S/C27H34ClN5O4/c1-4-5-6-13-32-22(31-14-7-8-21(31)25(35)30-24(17(2)3)26(36)37)15-23(34)33-16-20(29-27(32)33)18-9-11-19(28)12-10-18/h9-12,15-17,21,24H,4-8,13-14H2,1-3H3,(H,30,35)(H,36,37)/t21-,24-/m0/s1.

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

(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 528.05 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 118631728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).