tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C39H55N7O6Si — CID 58516253

IUPACtert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3cnc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5C(=O)OC(C)(C)C)n4)o3)c2)[nH]1
InChIInChI=1S/C39H55N7O6Si/c1-38(2,3)51-36(47)45-17-11-15-30(45)33-40-22-28(42-33)26-13-10-14-27(21-26)32-23-41-35(50-32)29-24-44(25-49-19-20-53(7,8)9)34(43-29)31-16-12-18-46(31)37(48)52-39(4,5)6/h10,13-14,21-24,30-31H,11-12,15-20,25H2,1-9H3,(H,40,42)/t30-,31-/m0/s1
InChIKeyOZUZZWVYKIVUEZ-CONSDPRKSA-N
MW746.00 g/mol
LogP9.05
Rot. Bonds10

About tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58516253) has the molecular formula C39H55N7O6Si and a molecular weight of 746.00 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58516253
Molecular FormulaC39H55N7O6Si
Molecular Weight746.00 g/mol
Exact Mass745.40
IUPAC Nametert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3cnc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5C(=O)OC(C)(C)C)n4)o3)c2)[nH]1
InChIInChI=1S/C39H55N7O6Si/c1-38(2,3)51-36(47)45-17-11-15-30(45)33-40-22-28(42-33)26-13-10-14-27(21-26)32-23-41-35(50-32)29-24-44(25-49-19-20-53(7,8)9)34(43-29)31-16-12-18-46(31)37(48)52-39(4,5)6/h10,13-14,21-24,30-31H,11-12,15-20,25H2,1-9H3,(H,40,42)/t30-,31-/m0/s1
InChIKeyOZUZZWVYKIVUEZ-CONSDPRKSA-N
XLogP9.05
TPSA140.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.00
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58516253) is tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3cnc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5C(=O)OC(C)(C)C)n4)o3)c2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is OZUZZWVYKIVUEZ-CONSDPRKSA-N. The full InChI is InChI=1S/C39H55N7O6Si/c1-38(2,3)51-36(47)45-17-11-15-30(45)33-40-22-28(42-33)26-13-10-14-27(21-26)32-23-41-35(50-32)29-24-44(25-49-19-20-53(7,8)9)34(43-29)31-16-12-18-46(31)37(48)52-39(4,5)6/h10,13-14,21-24,30-31H,11-12,15-20,25H2,1-9H3,(H,40,42)/t30-,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 746.00 g/mol, XLogP of 9.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[3-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58516253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).