(6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H15N3O8S2 — CID 90672850

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(=O)(=O)CC#N)[C@H]2SC1
InChIInChI=1S/C14H15N3O8S2/c1-7(18)25-4-8-5-26-13-10(12(20)17(13)11(8)14(21)22)16-9(19)6-27(23,24)3-2-15/h10,13H,3-6H2,1H3,(H,16,19)(H,21,22)/t10-,13-/m1/s1
InChIKeyMHNNKCWSSVTJEB-ZWNOBZJWSA-N
MW417.42 g/mol
LogP-1.77
Rot. Bonds7

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90672850) has the molecular formula C14H15N3O8S2 and a molecular weight of 417.42 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID90672850
Molecular FormulaC14H15N3O8S2
Molecular Weight417.42 g/mol
Exact Mass417.03
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(=O)(=O)CC#N)[C@H]2SC1
InChIInChI=1S/C14H15N3O8S2/c1-7(18)25-4-8-5-26-13-10(12(20)17(13)11(8)14(21)22)16-9(19)6-27(23,24)3-2-15/h10,13H,3-6H2,1H3,(H,16,19)(H,21,22)/t10-,13-/m1/s1
InChIKeyMHNNKCWSSVTJEB-ZWNOBZJWSA-N
XLogP-1.77
TPSA170.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90672850) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(=O)(=O)CC#N)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MHNNKCWSSVTJEB-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H15N3O8S2/c1-7(18)25-4-8-5-26-13-10(12(20)17(13)11(8)14(21)22)16-9(19)6-27(23,24)3-2-15/h10,13H,3-6H2,1H3,(H,16,19)(H,21,22)/t10-,13-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 417.42 g/mol, XLogP of -1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90672850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).