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

C37H53N7O6Si — CID 58516276

IUPACtert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2cccc(-c3cnc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5C(=O)OC(C)(C)C)n4)o3)c2)[nH]1
InChIInChI=1S/C37H53N7O6Si/c1-24(40-34(45)49-36(2,3)4)31-38-20-27(41-31)25-13-11-14-26(19-25)30-21-39-33(48-30)28-22-43(23-47-17-18-51(8,9)10)32(42-28)29-15-12-16-44(29)35(46)50-37(5,6)7/h11,13-14,19-22,24,29H,12,15-18,23H2,1-10H3,(H,38,41)(H,40,45)/t24-,29-/m0/s1
InChIKeyBUFMXZIBSJZBLB-OUTSHDOLSA-N
MW719.96 g/mol
LogP8.57
Rot. Bonds11

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

tert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58516276) has the molecular formula C37H53N7O6Si and a molecular weight of 719.96 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58516276
Molecular FormulaC37H53N7O6Si
Molecular Weight719.96 g/mol
Exact Mass719.38
IUPAC Nametert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2cccc(-c3cnc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5C(=O)OC(C)(C)C)n4)o3)c2)[nH]1
InChIInChI=1S/C37H53N7O6Si/c1-24(40-34(45)49-36(2,3)4)31-38-20-27(41-31)25-13-11-14-26(19-25)30-21-39-33(48-30)28-22-43(23-47-17-18-51(8,9)10)32(42-28)29-15-12-16-44(29)35(46)50-37(5,6)7/h11,13-14,19-22,24,29H,12,15-18,23H2,1-10H3,(H,38,41)(H,40,45)/t24-,29-/m0/s1
InChIKeyBUFMXZIBSJZBLB-OUTSHDOLSA-N
XLogP8.57
TPSA149.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.96
LogP ≤ 58.57
H-Bond Donors ≤ 52
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-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58516276) is tert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is C[C@H](NC(=O)OC(C)(C)C)c1ncc(-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-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is BUFMXZIBSJZBLB-OUTSHDOLSA-N. The full InChI is InChI=1S/C37H53N7O6Si/c1-24(40-34(45)49-36(2,3)4)31-38-20-27(41-31)25-13-11-14-26(19-25)30-21-39-33(48-30)28-22-43(23-47-17-18-51(8,9)10)32(42-28)29-15-12-16-44(29)35(46)50-37(5,6)7/h11,13-14,19-22,24,29H,12,15-18,23H2,1-10H3,(H,38,41)(H,40,45)/t24-,29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 719.96 g/mol, XLogP of 8.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58516276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).