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

C42H53N7O5Si — CID 58516280

IUPACtert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-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(-c2ccc(-c3cnc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5CC(=O)c5ccccc5)n4)o3)cc2)[nH]1
InChIInChI=1S/C42H53N7O5Si/c1-42(2,3)54-41(51)49-21-11-14-34(49)38-43-24-32(45-38)29-16-18-31(19-17-29)37-25-44-40(53-37)33-26-48(28-52-22-23-55(4,5)6)39(46-33)35-15-10-20-47(35)27-36(50)30-12-8-7-9-13-30/h7-9,12-13,16-19,24-26,34-35H,10-11,14-15,20-23,27-28H2,1-6H3,(H,43,45)/t34-,35-/m0/s1
InChIKeyJBOWSDKNMQLJCM-PXLJZGITSA-N
MW764.02 g/mol
LogP9.00
Rot. Bonds13

About tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-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-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58516280) has the molecular formula C42H53N7O5Si and a molecular weight of 764.02 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-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-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58516280
Molecular FormulaC42H53N7O5Si
Molecular Weight764.02 g/mol
Exact Mass763.39
IUPAC Nametert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-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(-c2ccc(-c3cnc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5CC(=O)c5ccccc5)n4)o3)cc2)[nH]1
InChIInChI=1S/C42H53N7O5Si/c1-42(2,3)54-41(51)49-21-11-14-34(49)38-43-24-32(45-38)29-16-18-31(19-17-29)37-25-44-40(53-37)33-26-48(28-52-22-23-55(4,5)6)39(46-33)35-15-10-20-47(35)27-36(50)30-12-8-7-9-13-30/h7-9,12-13,16-19,24-26,34-35H,10-11,14-15,20-23,27-28H2,1-6H3,(H,43,45)/t34-,35-/m0/s1
InChIKeyJBOWSDKNMQLJCM-PXLJZGITSA-N
XLogP9.00
TPSA131.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.02
LogP ≤ 59.00
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-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-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-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58516280) is tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-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-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-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-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-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(-c2ccc(-c3cnc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5CC(=O)c5ccccc5)n4)o3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is JBOWSDKNMQLJCM-PXLJZGITSA-N. The full InChI is InChI=1S/C42H53N7O5Si/c1-42(2,3)54-41(51)49-21-11-14-34(49)38-43-24-32(45-38)29-16-18-31(19-17-29)37-25-44-40(53-37)33-26-48(28-52-22-23-55(4,5)6)39(46-33)35-15-10-20-47(35)27-36(50)30-12-8-7-9-13-30/h7-9,12-13,16-19,24-26,34-35H,10-11,14-15,20-23,27-28H2,1-6H3,(H,43,45)/t34-,35-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-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-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-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 764.02 g/mol, XLogP of 9.00, 13 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-[4-[2-[2-[(2S)-1-phenacylpyrrolidin-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 58516280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).