(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

C40H46N4O7S2Si — CID 22867660

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-5,5-dioxo-5λ6-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(=O)(=O)[C@@H]12
InChIInChI=1S/C40H46N4O7S2Si/c1-26-30(32(45)38(2,3)4)44-35(47)31(50-9)36(44)53(48,49)40(26,25-27-19-13-10-14-20-27)52-37-41-33(46)34(42-43(37)8)51-54(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
InChIKeyBNQMKKQSDIZQGC-XBUSXREVSA-N
MW787.05 g/mol
LogP4.65
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-5,5-dioxo-5λ6-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-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 22867660) has the molecular formula C40H46N4O7S2Si and a molecular weight of 787.05 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-5,5-dioxo-5λ6-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-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID22867660
Molecular FormulaC40H46N4O7S2Si
Molecular Weight787.05 g/mol
Exact Mass786.26
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-5,5-dioxo-5λ6-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(=O)(=O)[C@@H]12
InChIInChI=1S/C40H46N4O7S2Si/c1-26-30(32(45)38(2,3)4)44-35(47)31(50-9)36(44)53(48,49)40(26,25-27-19-13-10-14-20-27)52-37-41-33(46)34(42-43(37)8)51-54(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
InChIKeyBNQMKKQSDIZQGC-XBUSXREVSA-N
XLogP4.65
TPSA137.76 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.05
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one with MolForge

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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-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57000857
(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
methyl 2-[(2S,3S)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxy-4-oxoazetidin-1-yl]acetate
CID 101189039
(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54093277
tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67823435
tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14760352
(6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 162515548
benzyl N-[2-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxoisoindol-2-yl)cyclopentyl]carbamate
CID 142544416
(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
1-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropan-2-one
CID 91136770
methyl 6-[tert-butyl(diphenyl)silyl]oxynaphthalene-2-carboxylate
CID 14645565

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-5,5-dioxo-5λ6-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-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 22867660) 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-5,5-dioxo-5λ6-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-5,5-dioxo-5λ6-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-5,5-dioxo-5λ6-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(=O)(=O)[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-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is BNQMKKQSDIZQGC-XBUSXREVSA-N. The full InChI is InChI=1S/C40H46N4O7S2Si/c1-26-30(32(45)38(2,3)4)44-35(47)31(50-9)36(44)53(48,49)40(26,25-27-19-13-10-14-20-27)52-37-41-33(46)34(42-43(37)8)51-54(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-5,5-dioxo-5λ6-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-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 787.05 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 11 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-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 22867660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).