(2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H16N4O5S — CID 54122901

IUPAC(2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cn3c(C#N)cccc3=O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H16N4O5S/c1-16(2)12(15(24)25)20-13(23)11(14(20)26-16)18-9(21)7-19-8(6-17)4-3-5-10(19)22/h3-5,11-12,14H,7H2,1-2H3,(H,18,21)(H,24,25)/t11-,12+,14-/m1/s1
InChIKeyNOYZQHPAAOWIJQ-MBNYWOFBSA-N
MW376.39 g/mol
LogP-0.65
Rot. Bonds4

About (2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54122901) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54122901
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name(2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cn3c(C#N)cccc3=O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H16N4O5S/c1-16(2)12(15(24)25)20-13(23)11(14(20)26-16)18-9(21)7-19-8(6-17)4-3-5-10(19)22/h3-5,11-12,14H,7H2,1-2H3,(H,18,21)(H,24,25)/t11-,12+,14-/m1/s1
InChIKeyNOYZQHPAAOWIJQ-MBNYWOFBSA-N
XLogP-0.65
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-3,3-dimethyl-6-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54191336
(2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-1-ylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797426
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421999
3,3-dimethyl-7-oxo-6-[(2-triethylsilylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23266708
(2S,5R,6R)-6-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-pyridin-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54333091
potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride;zinc
CID 173413182
(2S,5R,6S)-6-[[2-(4-hydroxyphenoxy)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13051369
disodium;(5R)-6-[[2-(2-carboxythiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride
CID 173446636
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54122901) is (2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)Cn3c(C#N)cccc3=O)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NOYZQHPAAOWIJQ-MBNYWOFBSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-16(2)12(15(24)25)20-13(23)11(14(20)26-16)18-9(21)7-19-8(6-17)4-3-5-10(19)22/h3-5,11-12,14H,7H2,1-2H3,(H,18,21)(H,24,25)/t11-,12+,14-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 376.39 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[2-(2-cyano-6-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54122901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).