tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C38H56N8O5Si — CID 154559017

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

tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 154559017) has the molecular formula C38H56N8O5Si and a molecular weight of 733.00 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 154559017
• Molecular Formula: C38H56N8O5Si
• Molecular Weight: 733.00 g/mol
• Exact Mass: 732.41
• IUPAC Name: tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C1=NCC(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)n4COCC[Si](C)(C)C)nn3)cc2)N1
• InChI: InChI=1S/C38H56N8O5Si/c1-25(41-35(47)50-37(2,3)4)33-39-22-30(42-33)27-15-13-26(14-16-27)28-17-18-29(44-43-28)32-23-40-34(46(32)24-49-20-21-52(8,9)10)31-12-11-19-45(31)36(48)51-38(5,6)7/h13-18,23,25,30-31H,11-12,19-22,24H2,1-10H3,(H,39,42)(H,41,47)/t25-,30?,31-/m0/s1
• InChIKey: XCHJMSKMIRUGMW-BSAWBJFASA-N
• XLogP: 7.35
• TPSA: 145.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.00
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 154559017) is tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is C[C@H](NC(=O)OC(C)(C)C)C1=NCC(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)n4COCC[Si](C)(C)C)nn3)cc2)N1.

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

The InChIKey is XCHJMSKMIRUGMW-BSAWBJFASA-N. The full InChI is InChI=1S/C38H56N8O5Si/c1-25(41-35(47)50-37(2,3)4)33-39-22-30(42-33)27-15-13-26(14-16-27)28-17-18-29(44-43-28)32-23-40-34(46(32)24-49-20-21-52(8,9)10)31-12-11-19-45(31)36(48)51-38(5,6)7/h13-18,23,25,30-31H,11-12,19-22,24H2,1-10H3,(H,39,42)(H,41,47)/t25-,30?,31-/m0/s1.

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

tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 733.00 g/mol, XLogP of 7.35, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154559017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).