tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate

C41H54N2O6Si — CID 177401256

IUPACtert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1C=C(CCCO[Si](C)(C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C41H54N2O6Si/c1-39(2,3)49-38(46)42-34(35-29-30(37(45)48-35)19-18-28-47-50(7,8)40(4,5)6)26-27-36(44)43-41(31-20-12-9-13-21-31,32-22-14-10-15-23-32)33-24-16-11-17-25-33/h9-17,20-25,29,34-35H,18-19,26-28H2,1-8H3,(H,42,46)(H,43,44)/t34-,35+/m0/s1
InChIKeyWKHSNOURBYMNDW-OIDHKYIRSA-N
MW698.98 g/mol
LogP8.42
Rot. Bonds14

About tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate

tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate (PubChem CID 177401256) has the molecular formula C41H54N2O6Si and a molecular weight of 698.98 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate
PubChem CID177401256
Molecular FormulaC41H54N2O6Si
Molecular Weight698.98 g/mol
Exact Mass698.38
IUPAC Nametert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1C=C(CCCO[Si](C)(C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C41H54N2O6Si/c1-39(2,3)49-38(46)42-34(35-29-30(37(45)48-35)19-18-28-47-50(7,8)40(4,5)6)26-27-36(44)43-41(31-20-12-9-13-21-31,32-22-14-10-15-23-32)33-24-16-11-17-25-33/h9-17,20-25,29,34-35H,18-19,26-28H2,1-8H3,(H,42,46)(H,43,44)/t34-,35+/m0/s1
InChIKeyWKHSNOURBYMNDW-OIDHKYIRSA-N
XLogP8.42
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.98
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate (CID 177401256) is tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1C=C(CCCO[Si](C)(C)C(C)(C)C)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate?
The InChIKey is WKHSNOURBYMNDW-OIDHKYIRSA-N. The full InChI is InChI=1S/C41H54N2O6Si/c1-39(2,3)49-38(46)42-34(35-29-30(37(45)48-35)19-18-28-47-50(7,8)40(4,5)6)26-27-36(44)43-41(31-20-12-9-13-21-31,32-22-14-10-15-23-32)33-24-16-11-17-25-33/h9-17,20-25,29,34-35H,18-19,26-28H2,1-8H3,(H,42,46)(H,43,44)/t34-,35+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate?
tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate has a molecular weight of 698.98 g/mol, XLogP of 8.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-oxo-2H-furan-2-yl]-4-oxo-4-(tritylamino)butyl]carbamate is sourced from PubChem (CID 177401256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).