tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde

C54H65F3N8O9 — CID 158221336

About tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde

tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158221336) has the molecular formula C54H65F3N8O9 and a molecular weight of 1027.15 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158221336
• Molecular Formula: C54H65F3N8O9
• Molecular Weight: 1027.15 g/mol
• Exact Mass: 1026.48
• IUPAC Name: tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: COc1ccc([C@H](CC(=O)O)n2ccn(CCCc3ccc4c(n3)CCCC4)c2=O)cn1.COc1ccc([C@H](CC(=O)OC(C)(C)C)n2ccn(CCCc3ccc4c(n3)CCCC4)c2=O)cn1.O=CC(F)(F)F
• InChI: InChI=1S/C28H36N4O4.C24H28N4O4.C2HF3O/c1-28(2,3)36-26(33)18-24(21-12-14-25(35-4)29-19-21)32-17-16-31(27(32)34)15-7-9-22-13-11-20-8-5-6-10-23(20)30-22;1-32-22-11-9-18(16-25-22)21(15-23(29)30)28-14-13-27(24(28)31)12-4-6-19-10-8-17-5-2-3-7-20(17)26-19;3-2(4,5)1-6/h11-14,16-17,19,24H,5-10,15,18H2,1-4H3;8-11,13-14,16,21H,2-7,12,15H2,1H3,(H,29,30);1H/t24-;21-;/m00./s1
• InChIKey: GDGYEHSXGAMMQL-UILBNYRYSA-N
• XLogP: 8.05
• TPSA: 204.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.15
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde (CID 158221336) is tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde is COc1ccc([C@H](CC(=O)O)n2ccn(CCCc3ccc4c(n3)CCCC4)c2=O)cn1.COc1ccc([C@H](CC(=O)OC(C)(C)C)n2ccn(CCCc3ccc4c(n3)CCCC4)c2=O)cn1.O=CC(F)(F)F.

What is the InChIKey of tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is GDGYEHSXGAMMQL-UILBNYRYSA-N. The full InChI is InChI=1S/C28H36N4O4.C24H28N4O4.C2HF3O/c1-28(2,3)36-26(33)18-24(21-12-14-25(35-4)29-19-21)32-17-16-31(27(32)34)15-7-9-22-13-11-20-8-5-6-10-23(20)30-22;1-32-22-11-9-18(16-25-22)21(15-23(29)30)28-14-13-27(24(28)31)12-4-6-19-10-8-17-5-2-3-7-20(17)26-19;3-2(4,5)1-6/h11-14,16-17,19,24H,5-10,15,18H2,1-4H3;8-11,13-14,16,21H,2-7,12,15H2,1H3,(H,29,30);1H/t24-;21-;/m00./s1.

What are the key properties of tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde?

tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1027.15 g/mol, XLogP of 8.05, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158221336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).