(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C22H19F3N2O5S2 — CID 67712675

IUPAC(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccccc3OC(F)(F)F)(C(=O)O)CS[C@H]12
InChIInChI=1S/C22H19F3N2O5S2/c23-22(24,25)32-14-8-4-5-9-15(14)34-21(20(30)31)11-27-18(29)17(19(27)33-12-21)26-16(28)10-13-6-2-1-3-7-13/h1-9,17,19H,10-12H2,(H,26,28)(H,30,31)/t17-,19-,21?/m1/s1
InChIKeyHHHBYPBAMGRSIA-ONTUJTEPSA-N
MW512.53 g/mol
LogP3.14
Rot. Bonds7

About (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67712675) has the molecular formula C22H19F3N2O5S2 and a molecular weight of 512.53 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID67712675
Molecular FormulaC22H19F3N2O5S2
Molecular Weight512.53 g/mol
Exact Mass512.07
IUPAC Name(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccccc3OC(F)(F)F)(C(=O)O)CS[C@H]12
InChIInChI=1S/C22H19F3N2O5S2/c23-22(24,25)32-14-8-4-5-9-15(14)34-21(20(30)31)11-27-18(29)17(19(27)33-12-21)26-16(28)10-13-6-2-1-3-7-13/h1-9,17,19H,10-12H2,(H,26,28)(H,30,31)/t17-,19-,21?/m1/s1
InChIKeyHHHBYPBAMGRSIA-ONTUJTEPSA-N
XLogP3.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67712675) is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccccc3OC(F)(F)F)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is HHHBYPBAMGRSIA-ONTUJTEPSA-N. The full InChI is InChI=1S/C22H19F3N2O5S2/c23-22(24,25)32-14-8-4-5-9-15(14)34-21(20(30)31)11-27-18(29)17(19(27)33-12-21)26-16(28)10-13-6-2-1-3-7-13/h1-9,17,19H,10-12H2,(H,26,28)(H,30,31)/t17-,19-,21?/m1/s1.
What are the key properties of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 512.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67712675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).