(6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C23H27F3N4O8S — CID 22820001

IUPAC(6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)[C@@H]2SC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O6S.C2HF3O2/c1-24(2)9-8-22-21(30)31-11-14-12-32-19-16(18(27)25(19)17(14)20(28)29)23-15(26)10-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,16,19H,8-12H2,1-2H3,(H,22,30)(H,23,26)(H,28,29);(H,6,7)/t16?,19-;/m0./s1
InChIKeyVSZGRAXCJNBQKS-BKEIEZAHSA-N
MW576.55 g/mol
LogP0.89
Rot. Bonds9

About (6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 22820001) has the molecular formula C23H27F3N4O8S and a molecular weight of 576.55 g/mol. Its IUPAC name is (6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID22820001
Molecular FormulaC23H27F3N4O8S
Molecular Weight576.55 g/mol
Exact Mass576.15
IUPAC Name(6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)[C@@H]2SC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O6S.C2HF3O2/c1-24(2)9-8-22-21(30)31-11-14-12-32-19-16(18(27)25(19)17(14)20(28)29)23-15(26)10-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,16,19H,8-12H2,1-2H3,(H,22,30)(H,23,26)(H,28,29);(H,6,7)/t16?,19-;/m0./s1
InChIKeyVSZGRAXCJNBQKS-BKEIEZAHSA-N
XLogP0.89
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.55
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 22820001) is (6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)[C@@H]2SC1.O=C(O)C(F)(F)F.
What is the InChIKey of (6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VSZGRAXCJNBQKS-BKEIEZAHSA-N. The full InChI is InChI=1S/C21H26N4O6S.C2HF3O2/c1-24(2)9-8-22-21(30)31-11-14-12-32-19-16(18(27)25(19)17(14)20(28)29)23-15(26)10-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,16,19H,8-12H2,1-2H3,(H,22,30)(H,23,26)(H,28,29);(H,6,7)/t16?,19-;/m0./s1.
What are the key properties of (6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 576.55 g/mol, XLogP of 0.89, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[2-(dimethylamino)ethylcarbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22820001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).