(6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C40H46N4O5S2Si — CID 57000857

IUPAC(6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Cc3ccccc3)(Sc3nc(=O)c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)nn3C)S[C@@H]12
InChIInChI=1S/C40H46N4O5S2Si/c1-26-30(32(45)38(2,3)4)44-35(47)31(48-9)36(44)50-40(26,25-27-19-13-10-14-20-27)51-37-41-33(46)34(42-43(37)8)49-52(39(5,6)7,28-21-15-11-16-22-28)29-23-17-12-18-24-29/h10-24,31,36H,25H2,1-9H3/t31-,36-,40?/m0/s1
InChIKeyLVALHVRLURMPNT-XBUSXREVSA-N
MW755.05 g/mol
LogP5.96
Rot. Bonds10

About (6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 57000857) has the molecular formula C40H46N4O5S2Si and a molecular weight of 755.05 g/mol. Its IUPAC name is (6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID57000857
Molecular FormulaC40H46N4O5S2Si
Molecular Weight755.05 g/mol
Exact Mass754.27
IUPAC Name(6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Cc3ccccc3)(Sc3nc(=O)c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)nn3C)S[C@@H]12
InChIInChI=1S/C40H46N4O5S2Si/c1-26-30(32(45)38(2,3)4)44-35(47)31(48-9)36(44)50-40(26,25-27-19-13-10-14-20-27)51-37-41-33(46)34(42-43(37)8)49-52(39(5,6)7,28-21-15-11-16-22-28)29-23-17-12-18-24-29/h10-24,31,36H,25H2,1-9H3/t31-,36-,40?/m0/s1
InChIKeyLVALHVRLURMPNT-XBUSXREVSA-N
XLogP5.96
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.05
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 22867660
(6S,7S)-4-benzyl-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57004250
benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate
CID 22867656
methyl 2-[(2S,3S)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxy-4-oxoazetidin-1-yl]acetate
CID 101189039
(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 15262819
[tert-butyl(diphenyl)silyl] 2,2-dimethylpropanoate
CID 22445131
3-[2-[4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethoxyphenyl]acetyl]-4-phenyl-1,3-oxazolidin-2-one
CID 174059847
5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole
CID 67588436
1-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropan-2-one
CID 91136770
3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione
CID 10652116
tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-4-oxoazetidine-1-carboxylate
CID 11421732
tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11329701

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 57000857) is (6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Cc3ccccc3)(Sc3nc(=O)c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)nn3C)S[C@@H]12.
What is the InChIKey of (6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is LVALHVRLURMPNT-XBUSXREVSA-N. The full InChI is InChI=1S/C40H46N4O5S2Si/c1-26-30(32(45)38(2,3)4)44-35(47)31(48-9)36(44)50-40(26,25-27-19-13-10-14-20-27)51-37-41-33(46)34(42-43(37)8)49-52(39(5,6)7,28-21-15-11-16-22-28)29-23-17-12-18-24-29/h10-24,31,36H,25H2,1-9H3/t31-,36-,40?/m0/s1.
What are the key properties of (6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 755.05 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 57000857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).