tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

C28H41BrFN3O4SSi — CID 140892537

IUPACtert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(C(=O)N2CCCC2)S1
InChIInChI=1S/C28H41BrFN3O4SSi/c1-26(2,3)37-25(35)33(18-36-14-15-39(5,6)7)24-31-27(4,20-16-19(29)10-11-21(20)30)22-17-28(22,38-24)23(34)32-12-8-9-13-32/h10-11,16,22H,8-9,12-15,17-18H2,1-7H3/t22-,27+,28-/m0/s1
InChIKeyCLACRUSYGHXKAM-ZGOJTZKKSA-N
MW642.71 g/mol
LogP6.84
Rot. Bonds7

About tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 140892537) has the molecular formula C28H41BrFN3O4SSi and a molecular weight of 642.71 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
PubChem CID140892537
Molecular FormulaC28H41BrFN3O4SSi
Molecular Weight642.71 g/mol
Exact Mass641.18
IUPAC Nametert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(C(=O)N2CCCC2)S1
InChIInChI=1S/C28H41BrFN3O4SSi/c1-26(2,3)37-25(35)33(18-36-14-15-39(5,6)7)24-31-27(4,20-16-19(29)10-11-21(20)30)22-17-28(22,38-24)23(34)32-12-8-9-13-32/h10-11,16,22H,8-9,12-15,17-18H2,1-7H3/t22-,27+,28-/m0/s1
InChIKeyCLACRUSYGHXKAM-ZGOJTZKKSA-N
XLogP6.84
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 56.84
H-Bond Donors ≤ 50
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 131746149
(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine
CID 162065495
tert-butyl N-[(1S,5S,6S)-1-carbamoyl-5-(2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 131746156
methyl (1S,5S,6S)-5-(2-fluoro-3-methylphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 140701847
methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 140892563
tert-butyl N-[(1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-(methylcarbamoyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 140892483
tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 140701885
[(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 140701870
(1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 140892565
1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone;tert-butyl N-[(1S,5S,6S)-1-acetyl-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;ethanol
CID 161032477
tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 158242045
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane
CID 158941122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The IUPAC name of tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 140892537) is tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-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-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The canonical SMILES for tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(C(=O)N2CCCC2)S1.
What is the InChIKey of tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The InChIKey is CLACRUSYGHXKAM-ZGOJTZKKSA-N. The full InChI is InChI=1S/C28H41BrFN3O4SSi/c1-26(2,3)37-25(35)33(18-36-14-15-39(5,6)7)24-31-27(4,20-16-19(29)10-11-21(20)30)22-17-28(22,38-24)23(34)32-12-8-9-13-32/h10-11,16,22H,8-9,12-15,17-18H2,1-7H3/t22-,27+,28-/m0/s1.
What are the key properties of tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 642.71 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 140892537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).