(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

C15H16N4O7S — CID 54191336

IUPAC(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
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cn3cc([N+](=O)[O-])ccc3=O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C15H16N4O7S/c1-15(2)11(14(23)24)18-12(22)10(13(18)27-15)16-8(20)6-17-5-7(19(25)26)3-4-9(17)21/h3-5,10-11,13H,6H2,1-2H3,(H,16,20)(H,23,24)/t10-,11+,13-/m1/s1
InChIKeyPISWESSTQZFUID-NTZNESFSSA-N
MW396.38 g/mol
LogP-0.61
Rot. Bonds5

About (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

(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 (PubChem CID 54191336) has the molecular formula C15H16N4O7S and a molecular weight of 396.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54191336
Molecular FormulaC15H16N4O7S
Molecular Weight396.38 g/mol
Exact Mass396.07
IUPAC Name(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
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cn3cc([N+](=O)[O-])ccc3=O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C15H16N4O7S/c1-15(2)11(14(23)24)18-12(22)10(13(18)27-15)16-8(20)6-17-5-7(19(25)26)3-4-9(17)21/h3-5,10-11,13H,6H2,1-2H3,(H,16,20)(H,23,24)/t10-,11+,13-/m1/s1
InChIKeyPISWESSTQZFUID-NTZNESFSSA-N
XLogP-0.61
TPSA151.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

CID 6331714
CID 6331714
(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
(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
(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
(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
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,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
3,3-dimethyl-7-oxo-6-[(2-triethylsilylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23266708
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)S[C@@H]2[C@H](NC(=O)Cn3cc([N+](=O)[O-])ccc3=O)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is PISWESSTQZFUID-NTZNESFSSA-N. The full InChI is InChI=1S/C15H16N4O7S/c1-15(2)11(14(23)24)18-12(22)10(13(18)27-15)16-8(20)6-17-5-7(19(25)26)3-4-9(17)21/h3-5,10-11,13H,6H2,1-2H3,(H,16,20)(H,23,24)/t10-,11+,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.38 g/mol, XLogP of -0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54191336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).