tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate

C40H54BrN7O7Si — CID 140602271

About tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate

tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate (PubChem CID 140602271) has the molecular formula C40H54BrN7O7Si and a molecular weight of 852.90 g/mol. Its IUPAC name is tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate
• PubChem CID: 140602271
• Molecular Formula: C40H54BrN7O7Si
• Molecular Weight: 852.90 g/mol
• Exact Mass: 851.30
• IUPAC Name: tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate
• SMILES: COC(=O)Nc1ccc(-c2cn(COCC[Si](C)(C)C)c([C@H](Cc3cc(N(C)C)nc(CCC(=O)OC(C)(C)C)n3)NC(=O)OCc3ccccc3)n2)c(Br)c1
• InChI: InChI=1S/C40H54BrN7O7Si/c1-40(2,3)55-36(49)18-17-34-42-29(23-35(46-34)47(4)5)22-32(45-39(51)54-25-27-13-11-10-12-14-27)37-44-33(24-48(37)26-53-19-20-56(7,8)9)30-16-15-28(21-31(30)41)43-38(50)52-6/h10-16,21,23-24,32H,17-20,22,25-26H2,1-9H3,(H,43,50)(H,45,51)/t32-/m0/s1
• InChIKey: IYXOCLGEGKGLLS-YTTGMZPUSA-N
• XLogP: 8.14
• TPSA: 159.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.90
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate?

The IUPAC name of tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate (CID 140602271) is tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate?

The canonical SMILES for tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate is COC(=O)Nc1ccc(-c2cn(COCC[Si](C)(C)C)c([C@H](Cc3cc(N(C)C)nc(CCC(=O)OC(C)(C)C)n3)NC(=O)OCc3ccccc3)n2)c(Br)c1.

What is the InChIKey of tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate?

The InChIKey is IYXOCLGEGKGLLS-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H54BrN7O7Si/c1-40(2,3)55-36(49)18-17-34-42-29(23-35(46-34)47(4)5)22-32(45-39(51)54-25-27-13-11-10-12-14-27)37-44-33(24-48(37)26-53-19-20-56(7,8)9)30-16-15-28(21-31(30)41)43-38(50)52-6/h10-16,21,23-24,32H,17-20,22,25-26H2,1-9H3,(H,43,50)(H,45,51)/t32-/m0/s1.

What are the key properties of tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate?

tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate has a molecular weight of 852.90 g/mol, XLogP of 8.14, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[(2S)-2-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate is sourced from PubChem (CID 140602271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).