(6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69470323) has the molecular formula C27H24FN3O5S2 and a molecular weight of 553.64 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	69470323
Molecular Formula	C27H24FN3O5S2
Molecular Weight	553.64 g/mol
Exact Mass	553.11
IUPAC Name	(6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=C(CSc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(Cc4ccc(F)cc4)C3=O)CS[C@H]12
InChI	InChI=1S/C27H24FN3O5S2/c28-19-8-6-16(7-9-19)13-30-11-10-17(24(30)33)12-18-14-38-26-22(25(34)31(26)23(18)27(35)36)29-21(32)15-37-20-4-2-1-3-5-20/h1-9,12,22,26H,10-11,13-15H2,(H,29,32)(H,35,36)/t22-,26-/m1/s1
InChIKey	SZIUIWSNWLXSMH-ATIYNZHBSA-N
XLogP	3.02
TPSA	107.02 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69470323) is (6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(Cc4ccc(F)cc4)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SZIUIWSNWLXSMH-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H24FN3O5S2/c28-19-8-6-16(7-9-19)13-30-11-10-17(24(30)33)12-18-14-38-26-22(25(34)31(26)23(18)27(35)36)29-21(32)15-37-20-4-2-1-3-5-20/h1-9,12,22,26H,10-11,13-15H2,(H,29,32)(H,35,36)/t22-,26-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 553.64 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69470323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).