tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate

C38H49F4N3O5Si — CID 140746431

IUPACtert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)C[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)OC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H49F4N3O5Si/c1-37(2,3)50-36(47)45-21-30(48-22-29(45)23-49-51(7,8)38(4,5)6)13-14-31-33(42)19-43-20-34(31)44-35(46)18-32(24-9-11-26(39)12-10-24)25-15-27(40)17-28(41)16-25/h9-12,15-17,19-20,29-30,32H,13-14,18,21-23H2,1-8H3,(H,44,46)/t29-,30+,32-/m0/s1
InChIKeyGYRGBMWUFIVWOO-WTGSTYHVSA-N
MW731.90 g/mol
LogP8.76
Rot. Bonds11

About tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate

tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate (PubChem CID 140746431) has the molecular formula C38H49F4N3O5Si and a molecular weight of 731.90 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate
PubChem CID140746431
Molecular FormulaC38H49F4N3O5Si
Molecular Weight731.90 g/mol
Exact Mass731.34
IUPAC Nametert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)C[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)OC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H49F4N3O5Si/c1-37(2,3)50-36(47)45-21-30(48-22-29(45)23-49-51(7,8)38(4,5)6)13-14-31-33(42)19-43-20-34(31)44-35(46)18-32(24-9-11-26(39)12-10-24)25-15-27(40)17-28(41)16-25/h9-12,15-17,19-20,29-30,32H,13-14,18,21-23H2,1-8H3,(H,44,46)/t29-,30+,32-/m0/s1
InChIKeyGYRGBMWUFIVWOO-WTGSTYHVSA-N
XLogP8.76
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.90
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate (CID 140746431) is tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)C[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)OC[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate?
The InChIKey is GYRGBMWUFIVWOO-WTGSTYHVSA-N. The full InChI is InChI=1S/C38H49F4N3O5Si/c1-37(2,3)50-36(47)45-21-30(48-22-29(45)23-49-51(7,8)38(4,5)6)13-14-31-33(42)19-43-20-34(31)44-35(46)18-32(24-9-11-26(39)12-10-24)25-15-27(40)17-28(41)16-25/h9-12,15-17,19-20,29-30,32H,13-14,18,21-23H2,1-8H3,(H,44,46)/t29-,30+,32-/m0/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate?
tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate has a molecular weight of 731.90 g/mol, XLogP of 8.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 140746431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).