tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate

C42H66N8O6Si2 — CID 46917856

IUPACtert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)NC(=O)OC(C)(C)C)n4COCC[Si](C)(C)C)cn3)nc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C42H66N8O6Si2/c1-29(47-39(51)55-41(3,4)5)37-45-25-35(49(37)27-53-19-21-57(9,10)11)31-15-17-33(43-23-31)34-18-16-32(24-44-34)36-26-46-38(30(2)48-40(52)56-42(6,7)8)50(36)28-54-20-22-58(12,13)14/h15-18,23-26,29-30H,19-22,27-28H2,1-14H3,(H,47,51)(H,48,52)/t29-,30-/m0/s1
InChIKeyIEEJROMYUURNAR-KYJUHHDHSA-N
MW835.21 g/mol
LogP9.67
Rot. Bonds17

About tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate (PubChem CID 46917856) has the molecular formula C42H66N8O6Si2 and a molecular weight of 835.21 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate
PubChem CID46917856
Molecular FormulaC42H66N8O6Si2
Molecular Weight835.21 g/mol
Exact Mass834.46
IUPAC Nametert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)NC(=O)OC(C)(C)C)n4COCC[Si](C)(C)C)cn3)nc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C42H66N8O6Si2/c1-29(47-39(51)55-41(3,4)5)37-45-25-35(49(37)27-53-19-21-57(9,10)11)31-15-17-33(43-23-31)34-18-16-32(24-44-34)36-26-46-38(30(2)48-40(52)56-42(6,7)8)50(36)28-54-20-22-58(12,13)14/h15-18,23-26,29-30H,19-22,27-28H2,1-14H3,(H,47,51)(H,48,52)/t29-,30-/m0/s1
InChIKeyIEEJROMYUURNAR-KYJUHHDHSA-N
XLogP9.67
TPSA156.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.21
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate (CID 46917856) is tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)NC(=O)OC(C)(C)C)n4COCC[Si](C)(C)C)cn3)nc2)n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate?
The InChIKey is IEEJROMYUURNAR-KYJUHHDHSA-N. The full InChI is InChI=1S/C42H66N8O6Si2/c1-29(47-39(51)55-41(3,4)5)37-45-25-35(49(37)27-53-19-21-57(9,10)11)31-15-17-33(43-23-31)34-18-16-32(24-44-34)36-26-46-38(30(2)48-40(52)56-42(6,7)8)50(36)28-54-20-22-58(12,13)14/h15-18,23-26,29-30H,19-22,27-28H2,1-14H3,(H,47,51)(H,48,52)/t29-,30-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate has a molecular weight of 835.21 g/mol, XLogP of 9.67, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 46917856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).