(6S,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

C17H19N5O8S — CID 92759077

IUPAC(6S,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
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3nc([N+](=O)[O-])cc3C)[C@@H]2SC1
InChIInChI=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
InChIKeyNNBFYFCNUCSAON-WLTZMBQTSA-N
MW453.43 g/mol
LogP-0.04
Rot. Bonds7

About (6S,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

(6S,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 92759077) has the molecular formula C17H19N5O8S and a molecular weight of 453.43 g/mol. Its IUPAC name is (6S,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(6S,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 CID92759077
Molecular FormulaC17H19N5O8S
Molecular Weight453.43 g/mol
Exact Mass453.10
IUPAC Name(6S,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
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3nc([N+](=O)[O-])cc3C)[C@@H]2SC1
InChIInChI=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
InChIKeyNNBFYFCNUCSAON-WLTZMBQTSA-N
XLogP-0.04
TPSA173.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3911740
(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-chloro-5-methylpyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51699692
3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3738417
(6R,7R)-3-(acetyloxymethyl)-7-[(2,2-diphenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10226856
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51525216
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51461577
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790302
(7S)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625232
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22807169

Frequently Asked Questions

What is the IUPAC name of (6S,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 (6S,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 92759077) is (6S,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 (6S,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 (6S,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 (6S,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-WLTZMBQTSA-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 (6S,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?
(6S,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 (6S,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 92759077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).