[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C17H23N5O5S2 — CID 57257950

IUPAC[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(COC(C)=O)C(Sc3nnnn3C)S[C@@H]12
InChIInChI=1S/C17H23N5O5S2/c1-8(23)27-7-9-10(12(24)17(2,3)4)22-13(25)11(26-6)14(22)28-15(9)29-16-18-19-20-21(16)5/h11,14-15H,7H2,1-6H3/t11-,14-,15?/m0/s1
InChIKeyQBMGMBRMGHTDPM-NRHGISANSA-N
MW441.54 g/mol
LogP0.99
Rot. Bonds6

About [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 57257950) has the molecular formula C17H23N5O5S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID57257950
Molecular FormulaC17H23N5O5S2
Molecular Weight441.54 g/mol
Exact Mass441.11
IUPAC Name[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(COC(C)=O)C(Sc3nnnn3C)S[C@@H]12
InChIInChI=1S/C17H23N5O5S2/c1-8(23)27-7-9-10(12(24)17(2,3)4)22-13(25)11(26-6)14(22)28-15(9)29-16-18-19-20-21(16)5/h11,14-15H,7H2,1-6H3/t11-,14-,15?/m0/s1
InChIKeyQBMGMBRMGHTDPM-NRHGISANSA-N
XLogP0.99
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate with MolForge

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Related Compounds

(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
4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoic acid
CID 57056175
[(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 10252562
(6S,7S)-7-(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 57272688
benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate
CID 57293925
(6R,7S)-4-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172743968
benzhydryl (7S)-4-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174984196
(5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57220766
(6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54383024
(6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 70071761
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
[(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate
CID 142921679

Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 57257950) is [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(COC(C)=O)C(Sc3nnnn3C)S[C@@H]12.
What is the InChIKey of [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is QBMGMBRMGHTDPM-NRHGISANSA-N. The full InChI is InChI=1S/C17H23N5O5S2/c1-8(23)27-7-9-10(12(24)17(2,3)4)22-13(25)11(26-6)14(22)28-15(9)29-16-18-19-20-21(16)5/h11,14-15H,7H2,1-6H3/t11-,14-,15?/m0/s1.
What are the key properties of [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 441.54 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 57257950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).