tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

C31H46F2N4O5SSi — CID 140701908

IUPACtert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESC/C(=C\[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2)C(=O)N1CCOCC1
InChIInChI=1S/C31H46F2N4O5SSi/c1-21(26(38)36-10-12-40-13-11-36)17-30-18-25(30)31(19-32,23-16-22(34)8-9-24(23)33)35-27(43-30)37(28(39)42-29(2,3)4)20-41-14-15-44(5,6)7/h8-9,16-17,25H,10-15,18-20,34H2,1-7H3/b21-17+/t25-,30+,31-/m1/s1
InChIKeyDLISSEJXWLCYMR-DPYCOZFUSA-N
MW652.88 g/mol
LogP5.79
Rot. Bonds9

About tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 140701908) has the molecular formula C31H46F2N4O5SSi and a molecular weight of 652.88 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
PubChem CID140701908
Molecular FormulaC31H46F2N4O5SSi
Molecular Weight652.88 g/mol
Exact Mass652.29
IUPAC Nametert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESC/C(=C\[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2)C(=O)N1CCOCC1
InChIInChI=1S/C31H46F2N4O5SSi/c1-21(26(38)36-10-12-40-13-11-36)17-30-18-25(30)31(19-32,23-16-22(34)8-9-24(23)33)35-27(43-30)37(28(39)42-29(2,3)4)20-41-14-15-44(5,6)7/h8-9,16-17,25H,10-15,18-20,34H2,1-7H3/b21-17+/t25-,30+,31-/m1/s1
InChIKeyDLISSEJXWLCYMR-DPYCOZFUSA-N
XLogP5.79
TPSA106.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The IUPAC name of tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 140701908) is tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The canonical SMILES for tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is C/C(=C\[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2)C(=O)N1CCOCC1.
What is the InChIKey of tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The InChIKey is DLISSEJXWLCYMR-DPYCOZFUSA-N. The full InChI is InChI=1S/C31H46F2N4O5SSi/c1-21(26(38)36-10-12-40-13-11-36)17-30-18-25(30)31(19-32,23-16-22(34)8-9-24(23)33)35-27(43-30)37(28(39)42-29(2,3)4)20-41-14-15-44(5,6)7/h8-9,16-17,25H,10-15,18-20,34H2,1-7H3/b21-17+/t25-,30+,31-/m1/s1.
What are the key properties of tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 652.88 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-[(E)-2-methyl-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 140701908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).