(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C28H22F3N3O6S2 — CID 162311126

IUPAC(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cccnc3-c3ccccc3)CS[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H21N3O4S2.C2HF3O2/c30-20(14-16-8-3-1-4-9-16)28-22-24(31)29-23(26(32)33)19(15-34-25(22)29)35-18-12-7-13-27-21(18)17-10-5-2-6-11-17;3-2(4,5)1(6)7/h1-13,22,25H,14-15H2,(H,28,30)(H,32,33);(H,6,7)/t22-,25-;/m1./s1
InChIKeyULVANEDFAPJCBD-DYNCTKRQSA-N
MW617.63 g/mol
LogP4.41
Rot. Bonds7

About (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 162311126) has the molecular formula C28H22F3N3O6S2 and a molecular weight of 617.63 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID162311126
Molecular FormulaC28H22F3N3O6S2
Molecular Weight617.63 g/mol
Exact Mass617.09
IUPAC Name(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cccnc3-c3ccccc3)CS[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H21N3O4S2.C2HF3O2/c30-20(14-16-8-3-1-4-9-16)28-22-24(31)29-23(26(32)33)19(15-34-25(22)29)35-18-12-7-13-27-21(18)17-10-5-2-6-11-17;3-2(4,5)1(6)7/h1-13,22,25H,14-15H2,(H,28,30)(H,32,33);(H,6,7)/t22-,25-;/m1./s1
InChIKeyULVANEDFAPJCBD-DYNCTKRQSA-N
XLogP4.41
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.63
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67658966
(6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22868867
(6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22868873
(6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54443950
(6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54023209
(6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139756660
(6R,7R)-3-dibenzofuran-4-ylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67678085
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10601958
(6R,7R)-3-[4-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10813688
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139756706
benzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67687201
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(pyridin-3-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70266534

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 162311126) is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cccnc3-c3ccccc3)CS[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ULVANEDFAPJCBD-DYNCTKRQSA-N. The full InChI is InChI=1S/C26H21N3O4S2.C2HF3O2/c30-20(14-16-8-3-1-4-9-16)28-22-24(31)29-23(26(32)33)19(15-34-25(22)29)35-18-12-7-13-27-21(18)17-10-5-2-6-11-17;3-2(4,5)1(6)7/h1-13,22,25H,14-15H2,(H,28,30)(H,32,33);(H,6,7)/t22-,25-;/m1./s1.
What are the key properties of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 617.63 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162311126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).