(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

C22H27N5O3S2 — CID 57004250

IUPAC(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
SMILESCO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Cc3ccccc3)(Sc3nnnn3C)S[C@@H]12
InChIInChI=1S/C22H27N5O3S2/c1-13-15(17(28)21(2,3)4)27-18(29)16(30-6)19(27)31-22(13,12-14-10-8-7-9-11-14)32-20-23-24-25-26(20)5/h7-11,16,19H,12H2,1-6H3/t16-,19-,22?/m0/s1
InChIKeyKXHUSGNOIITBIQ-JVAMZVLJSA-N
MW473.62 g/mol
LogP3.06
Rot. Bonds6

About (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

(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 (PubChem CID 57004250) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57004250
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Name(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
SMILESCO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Cc3ccccc3)(Sc3nnnn3C)S[C@@H]12
InChIInChI=1S/C22H27N5O3S2/c1-13-15(17(28)21(2,3)4)27-18(29)16(30-6)19(27)31-22(13,12-14-10-8-7-9-11-14)32-20-23-24-25-26(20)5/h7-11,16,19H,12H2,1-6H3/t16-,19-,22?/m0/s1
InChIKeyKXHUSGNOIITBIQ-JVAMZVLJSA-N
XLogP3.06
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
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
(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
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
[(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
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
[(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
(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
[2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54194203
benzhydryl (6S,7R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54502915
(7S)-7-[(2-methoxycarbothioyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54377047
(6S)-7-[[2-(benzylcarbamoylcarbamoylamino)-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812399

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Cc3ccccc3)(Sc3nnnn3C)S[C@@H]12.
What is the InChIKey of (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?
The InChIKey is KXHUSGNOIITBIQ-JVAMZVLJSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-13-15(17(28)21(2,3)4)27-18(29)16(30-6)19(27)31-22(13,12-14-10-8-7-9-11-14)32-20-23-24-25-26(20)5/h7-11,16,19H,12H2,1-6H3/t16-,19-,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.62 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57004250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).