tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate

C46H54F2N4O6Si — CID 152715299

IUPACtert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILES[2H]C([2H])([2H])N(C(=O)C1(c2ccc(OC)cc2)CCC(F)(F)CC1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C46H54F2N4O6Si/c1-43(2,3)58-42(55)52-30-25-36-37(52)23-24-39(49-36)50-40(53)38(31-57-59(44(4,5)6,34-15-11-9-12-16-34)35-17-13-10-14-18-35)51(7)41(54)45(26-28-46(47,48)29-27-45)32-19-21-33(56-8)22-20-32/h9-25,30,38H,26-29,31H2,1-8H3,(H,49,50,53)/t38-/m1/s1/i7D3
InChIKeyZULXLFXOWGHVEM-FKRJPDRCSA-N
MW828.06 g/mol
LogP8.32
Rot. Bonds12

About tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 152715299) has the molecular formula C46H54F2N4O6Si and a molecular weight of 828.06 g/mol. Its IUPAC name is tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID152715299
Molecular FormulaC46H54F2N4O6Si
Molecular Weight828.06 g/mol
Exact Mass827.40
IUPAC Nametert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILES[2H]C([2H])([2H])N(C(=O)C1(c2ccc(OC)cc2)CCC(F)(F)CC1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C46H54F2N4O6Si/c1-43(2,3)58-42(55)52-30-25-36-37(52)23-24-39(49-36)50-40(53)38(31-57-59(44(4,5)6,34-15-11-9-12-16-34)35-17-13-10-14-18-35)51(7)41(54)45(26-28-46(47,48)29-27-45)32-19-21-33(56-8)22-20-32/h9-25,30,38H,26-29,31H2,1-8H3,(H,49,50,53)/t38-/m1/s1/i7D3
InChIKeyZULXLFXOWGHVEM-FKRJPDRCSA-N
XLogP8.32
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.06
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 152715299) is tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is [2H]C([2H])([2H])N(C(=O)C1(c2ccc(OC)cc2)CCC(F)(F)CC1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is ZULXLFXOWGHVEM-FKRJPDRCSA-N. The full InChI is InChI=1S/C46H54F2N4O6Si/c1-43(2,3)58-42(55)52-30-25-36-37(52)23-24-39(49-36)50-40(53)38(31-57-59(44(4,5)6,34-15-11-9-12-16-34)35-17-13-10-14-18-35)51(7)41(54)45(26-28-46(47,48)29-27-45)32-19-21-33(56-8)22-20-32/h9-25,30,38H,26-29,31H2,1-8H3,(H,49,50,53)/t38-/m1/s1/i7D3.
What are the key properties of tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 828.06 g/mol, XLogP of 8.32, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 152715299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).