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

C20H23F3N2O4S2 — CID 22802206

IUPAC(2S,5R,6S)-3,3,6-trimethyl-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)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C20H23F3N2O4S2/c1-5-12(30-11-8-6-7-10(9-11)20(21,22)23)14(26)24-19(4)16(29)25-13(15(27)28)18(2,3)31-17(19)25/h6-9,12-13,17H,5H2,1-4H3,(H,24,26)(H,27,28)/t12?,13-,17+,19-/m0/s1
InChIKeyWWUAEIFCSZFZNM-MIBPOAHWSA-N
MW476.54 g/mol
LogP3.60
Rot. Bonds6

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

(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22802206) has the molecular formula C20H23F3N2O4S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is (2S,5R,6S)-3,3,6-trimethyl-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)-3,3,6-trimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22802206
Molecular FormulaC20H23F3N2O4S2
Molecular Weight476.54 g/mol
Exact Mass476.11
IUPAC Name(2S,5R,6S)-3,3,6-trimethyl-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)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C20H23F3N2O4S2/c1-5-12(30-11-8-6-7-10(9-11)20(21,22)23)14(26)24-19(4)16(29)25-13(15(27)28)18(2,3)31-17(19)25/h6-9,12-13,17H,5H2,1-4H3,(H,24,26)(H,27,28)/t12?,13-,17+,19-/m0/s1
InChIKeyWWUAEIFCSZFZNM-MIBPOAHWSA-N
XLogP3.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6S)-3,3,6-trimethyl-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)-3,3,6-trimethyl-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)-3,3,6-trimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22802206) is (2S,5R,6S)-3,3,6-trimethyl-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)-3,3,6-trimethyl-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)-3,3,6-trimethyl-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)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is WWUAEIFCSZFZNM-MIBPOAHWSA-N. The full InChI is InChI=1S/C20H23F3N2O4S2/c1-5-12(30-11-8-6-7-10(9-11)20(21,22)23)14(26)24-19(4)16(29)25-13(15(27)28)18(2,3)31-17(19)25/h6-9,12-13,17H,5H2,1-4H3,(H,24,26)(H,27,28)/t12?,13-,17+,19-/m0/s1.
What are the key properties of (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 476.54 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22802206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).