(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

C40H50N8O5Si — CID 66848095

About (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 66848095) has the molecular formula C40H50N8O5Si and a molecular weight of 750.98 g/mol. Its IUPAC name is (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 66848095
• Molecular Formula: C40H50N8O5Si
• Molecular Weight: 750.98 g/mol
• Exact Mass: 750.37
• IUPAC Name: (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)O)n5COCC[Si](C)(C)C)cnc4c3)cc2)[nH]1
• InChI: InChI=1S/C40H50N8O5Si/c1-40(2,3)53-39(51)47-16-7-9-33(47)36-43-23-32(45-36)27-13-11-26(12-14-27)28-19-30-31(41-21-28)20-29(22-42-30)35-24-44-37(34-10-8-15-46(34)38(49)50)48(35)25-52-17-18-54(4,5)6/h11-14,19-24,33-34H,7-10,15-18,25H2,1-6H3,(H,43,45)(H,49,50)/t33-,34-/m0/s1
• InChIKey: XVBNUCPTAZPJAA-HEVIKAOCSA-N
• XLogP: 8.75
• TPSA: 151.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.98
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 66848095) is (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)O)n5COCC[Si](C)(C)C)cnc4c3)cc2)[nH]1.

What is the InChIKey of (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is XVBNUCPTAZPJAA-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H50N8O5Si/c1-40(2,3)53-39(51)47-16-7-9-33(47)36-43-23-32(45-36)27-13-11-26(12-14-27)28-19-30-31(41-21-28)20-29(22-42-30)35-24-44-37(34-10-8-15-46(34)38(49)50)48(35)25-52-17-18-54(4,5)6/h11-14,19-24,33-34H,7-10,15-18,25H2,1-6H3,(H,43,45)(H,49,50)/t33-,34-/m0/s1.

What are the key properties of (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?

(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 750.98 g/mol, XLogP of 8.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,5-naphthyridin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66848095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).