tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C38H55N5O4Si2 — CID 57462124

About tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 57462124) has the molecular formula C38H55N5O4Si2 and a molecular weight of 702.06 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 57462124
• Molecular Formula: C38H55N5O4Si2
• Molecular Weight: 702.06 g/mol
• Exact Mass: 701.38
• IUPAC Name: tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc4cc(O[Si](C)(C)C(C)(C)C)ccc4c3)nc2)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C38H55N5O4Si2/c1-37(2,3)46-36(44)42-18-12-13-32(42)35-41-25-33(43(35)26-45-19-20-48(7,8)9)30-23-39-34(40-24-30)29-15-14-28-22-31(17-16-27(28)21-29)47-49(10,11)38(4,5)6/h14-17,21-25,32H,12-13,18-20,26H2,1-11H3/t32-/m0/s1
• InChIKey: CBMKGEMRLQTTLH-YTTGMZPUSA-N
• XLogP: 9.93
• TPSA: 91.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.06
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 57462124) is tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc4cc(O[Si](C)(C)C(C)(C)C)ccc4c3)nc2)n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is CBMKGEMRLQTTLH-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H55N5O4Si2/c1-37(2,3)46-36(44)42-18-12-13-32(42)35-41-25-33(43(35)26-45-19-20-48(7,8)9)30-23-39-34(40-24-30)29-15-14-28-22-31(17-16-27(28)21-29)47-49(10,11)38(4,5)6/h14-17,21-25,32H,12-13,18-20,26H2,1-11H3/t32-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 702.06 g/mol, XLogP of 9.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57462124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).