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

C19H20N4O3S2 — CID 9151086

IUPAC(2S,5R,6R)-3,3-dimethyl-6-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCSc1nc(N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc(-c2ccccc2)n1
InChIInChI=1S/C19H20N4O3S2/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)21-12-9-11(20-18(22-12)27-3)10-7-5-4-6-8-10/h4-9,13-14,16H,1-3H3,(H,25,26)(H,20,21,22)/t13-,14+,16-/m1/s1
InChIKeyMVMAEKGZYNRKRL-IJEWVQPXSA-N
MW416.53 g/mol
LogP2.79
Rot. Bonds5

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

(2S,5R,6R)-3,3-dimethyl-6-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 9151086) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)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-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID9151086
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCSc1nc(N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc(-c2ccccc2)n1
InChIInChI=1S/C19H20N4O3S2/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)21-12-9-11(20-18(22-12)27-3)10-7-5-4-6-8-10/h4-9,13-14,16H,1-3H3,(H,25,26)(H,20,21,22)/t13-,14+,16-/m1/s1
InChIKeyMVMAEKGZYNRKRL-IJEWVQPXSA-N
XLogP2.79
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R,5S,6S)-3,3-dimethyl-6-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 9150883
(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)-3,3-dimethyl-7-oxo-6-(phenylsulfamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11726690
(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
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536
CID 18531013
CID 18531013
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239
(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 95401049
(2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6602300
2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 71352960
N,N'-dibenzylethane-1,2-diamine;bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid);octahydrate
CID 86278240

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)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-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 9151086) is (2S,5R,6R)-3,3-dimethyl-6-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)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-methylsulfanyl-6-phenylpyrimidin-4-yl)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-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CSc1nc(N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc(-c2ccccc2)n1.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MVMAEKGZYNRKRL-IJEWVQPXSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)21-12-9-11(20-18(22-12)27-3)10-7-5-4-6-8-10/h4-9,13-14,16H,1-3H3,(H,25,26)(H,20,21,22)/t13-,14+,16-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-6-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 416.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 9151086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).