tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C37H54N6O3Si — CID 58449768

About tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58449768) has the molecular formula C37H54N6O3Si and a molecular weight of 658.96 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58449768
• Molecular Formula: C37H54N6O3Si
• Molecular Weight: 658.96 g/mol
• Exact Mass: 658.40
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3=CCN(c4cnc(C5CCCC5)n4COCC[Si](C)(C)C)CC3)cc2)[nH]1
• InChI: InChI=1S/C37H54N6O3Si/c1-37(2,3)46-36(44)42-19-9-12-32(42)34-38-24-31(40-34)29-15-13-27(14-16-29)28-17-20-41(21-18-28)33-25-39-35(30-10-7-8-11-30)43(33)26-45-22-23-47(4,5)6/h13-17,24-25,30,32H,7-12,18-23,26H2,1-6H3,(H,38,40)/t32-/m0/s1
• InChIKey: CWNSUFRWKUXKCY-YTTGMZPUSA-N
• XLogP: 8.61
• TPSA: 88.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.96
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58449768) is tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3=CCN(c4cnc(C5CCCC5)n4COCC[Si](C)(C)C)CC3)cc2)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is CWNSUFRWKUXKCY-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H54N6O3Si/c1-37(2,3)46-36(44)42-19-9-12-32(42)34-38-24-31(40-34)29-15-13-27(14-16-29)28-17-20-41(21-18-28)33-25-39-35(30-10-7-8-11-30)43(33)26-45-22-23-47(4,5)6/h13-17,24-25,30,32H,7-12,18-23,26H2,1-6H3,(H,38,40)/t32-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 658.96 g/mol, XLogP of 8.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[1-[2-cyclopentyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58449768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).