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

C20H20F3N3O4S2 — CID 22791006

IUPAC(2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCC(Sc1cccc(C(F)(F)F)c1)C(=O)N[C@@]1(C#N)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C20H20F3N3O4S2/c1-4-12(31-11-7-5-6-10(8-11)20(21,22)23)14(27)25-19(9-24)16(30)26-13(15(28)29)18(2,3)32-17(19)26/h5-8,12-13,17H,4H2,1-3H3,(H,25,27)(H,28,29)/t12?,13-,17+,19-/m0/s1
InChIKeyNTPSOSQWPILBJP-MIBPOAHWSA-N
MW487.53 g/mol
LogP3.10
Rot. Bonds6

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

(2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22791006) has the molecular formula C20H20F3N3O4S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is (2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22791006
Molecular FormulaC20H20F3N3O4S2
Molecular Weight487.53 g/mol
Exact Mass487.08
IUPAC Name(2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCC(Sc1cccc(C(F)(F)F)c1)C(=O)N[C@@]1(C#N)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C20H20F3N3O4S2/c1-4-12(31-11-7-5-6-10(8-11)20(21,22)23)14(27)25-19(9-24)16(30)26-13(15(28)29)18(2,3)32-17(19)26/h5-8,12-13,17H,4H2,1-3H3,(H,25,27)(H,28,29)/t12?,13-,17+,19-/m0/s1
InChIKeyNTPSOSQWPILBJP-MIBPOAHWSA-N
XLogP3.10
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22791006) is (2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCC(Sc1cccc(C(F)(F)F)c1)C(=O)N[C@@]1(C#N)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NTPSOSQWPILBJP-MIBPOAHWSA-N. The full InChI is InChI=1S/C20H20F3N3O4S2/c1-4-12(31-11-7-5-6-10(8-11)20(21,22)23)14(27)25-19(9-24)16(30)26-13(15(28)29)18(2,3)32-17(19)26/h5-8,12-13,17H,4H2,1-3H3,(H,25,27)(H,28,29)/t12?,13-,17+,19-/m0/s1.
What are the key properties of (2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 487.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22791006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).