(6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H23N3O9S3 — CID 57130756

IUPAC(6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NC1S[C@H]2CC(=O)N2C(C(=O)O)=C1C(=O)N(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C16H23N3O9S3/c1-9(20)17-14-12(13(16(23)24)19-10(21)8-11(19)29-14)15(22)18(4-6-30(2,25)26)5-7-31(3,27)28/h11,14H,4-8H2,1-3H3,(H,17,20)(H,23,24)/t11-,14?/m0/s1
InChIKeyHDEDWRAFKLDKAS-ZSOXZCCMSA-N
MW497.57 g/mol
LogP-1.99
Rot. Bonds9

About (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57130756) has the molecular formula C16H23N3O9S3 and a molecular weight of 497.57 g/mol. Its IUPAC name is (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57130756
Molecular FormulaC16H23N3O9S3
Molecular Weight497.57 g/mol
Exact Mass497.06
IUPAC Name(6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NC1S[C@H]2CC(=O)N2C(C(=O)O)=C1C(=O)N(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C16H23N3O9S3/c1-9(20)17-14-12(13(16(23)24)19-10(21)8-11(19)29-14)15(22)18(4-6-30(2,25)26)5-7-31(3,27)28/h11,14H,4-8H2,1-3H3,(H,17,20)(H,23,24)/t11-,14?/m0/s1
InChIKeyHDEDWRAFKLDKAS-ZSOXZCCMSA-N
XLogP-1.99
TPSA175.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677876
(6R,7R)-3-(acetyloxymethyl)-7-[(2-butylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677877
(6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22788122
(6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22788123
(6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 53804925
(6S)-3-methyl-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 68147188
7-Trifluoroethylsulfonylacetamido-3-methyl-3-cephem-4-carboxylic acid
CID 131710234
(6R)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 151379845
7beta-Amino-3-methyl-1,1-dioxoceph-3-em-4-carboxylic acid
CID 129797551
(6R,7R)-3-(acetyloxymethyl)-7-(2-methylsulfonylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677892
(6R)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 153862883
(6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15679275

Frequently Asked Questions

What is the IUPAC name of (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57130756) is (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)NC1S[C@H]2CC(=O)N2C(C(=O)O)=C1C(=O)N(CCS(C)(=O)=O)CCS(C)(=O)=O.
What is the InChIKey of (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is HDEDWRAFKLDKAS-ZSOXZCCMSA-N. The full InChI is InChI=1S/C16H23N3O9S3/c1-9(20)17-14-12(13(16(23)24)19-10(21)8-11(19)29-14)15(22)18(4-6-30(2,25)26)5-7-31(3,27)28/h11,14H,4-8H2,1-3H3,(H,17,20)(H,23,24)/t11-,14?/m0/s1.
What are the key properties of (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 497.57 g/mol, XLogP of -1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57130756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).