tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate

C37H38N2O5S — CID 54274670

IUPACtert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1
InChIInChI=1S/C37H38N2O5S/c1-36(2,3)44-34(41)38-24-13-25-43-31-22-20-27(21-23-31)26-32-33(40)39(35(42)45-32)37(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-23,40H,13,24-26H2,1-3H3,(H,38,41)
InChIKeyRMOVFIAWNOLEQM-UHFFFAOYSA-N
MW622.79 g/mol
LogP7.34
Rot. Bonds11

About tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate (PubChem CID 54274670) has the molecular formula C37H38N2O5S and a molecular weight of 622.79 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate
PubChem CID54274670
Molecular FormulaC37H38N2O5S
Molecular Weight622.79 g/mol
Exact Mass622.25
IUPAC Nametert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1
InChIInChI=1S/C37H38N2O5S/c1-36(2,3)44-34(41)38-24-13-25-43-31-22-20-27(21-23-31)26-32-33(40)39(35(42)45-32)37(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-23,40H,13,24-26H2,1-3H3,(H,38,41)
InChIKeyRMOVFIAWNOLEQM-UHFFFAOYSA-N
XLogP7.34
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate (CID 54274670) is tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate?
The InChIKey is RMOVFIAWNOLEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O5S/c1-36(2,3)44-34(41)38-24-13-25-43-31-22-20-27(21-23-31)26-32-33(40)39(35(42)45-32)37(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-23,40H,13,24-26H2,1-3H3,(H,38,41).
What are the key properties of tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate?
tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate has a molecular weight of 622.79 g/mol, XLogP of 7.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 54274670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).