(6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 51666743) has the molecular formula C17H19N5O8S and a molecular weight of 453.43 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	51666743
Molecular Formula	C17H19N5O8S
Molecular Weight	453.43 g/mol
Exact Mass	453.10
IUPAC Name	(6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3nc([N+](=O)[O-])cc3C)[C@H]2SC1
InChI	InChI=1S/C17H19N5O8S/c1-7-4-11(22(28)29)19-21(7)8(2)14(24)18-12-15(25)20-13(17(26)27)10(5-30-9(3)23)6-31-16(12)20/h4,8,12,16H,5-6H2,1-3H3,(H,18,24)(H,26,27)/t8-,12-,16+/m0/s1
InChIKey	NNBFYFCNUCSAON-YYDSMBMDSA-N
XLogP	-0.04
TPSA	173.97 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 51666743) is (6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]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)[C@H](C)n3nc([N+](=O)[O-])cc3C)[C@H]2SC1.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NNBFYFCNUCSAON-YYDSMBMDSA-N. The full InChI is InChI=1S/C17H19N5O8S/c1-7-4-11(22(28)29)19-21(7)8(2)14(24)18-12-15(25)20-13(17(26)27)10(5-30-9(3)23)6-31-16(12)20/h4,8,12,16H,5-6H2,1-3H3,(H,18,24)(H,26,27)/t8-,12-,16+/m0/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 453.43 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-[[(2S)-2-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 51666743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).