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

C22H23N3O6S2 — CID 69466945

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

(6R,7R)-3-[2-(4-hydroxyphenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69466945) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (6R,7R)-3-[2-(4-hydroxyphenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[2-(4-hydroxyphenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 69466945
• Molecular Formula: C22H23N3O6S2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.10
• IUPAC Name: (6R,7R)-3-[2-(4-hydroxyphenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CSCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(Cc3ccc(O)cc3)=C3CCNC3=O)CS[C@H]12
• InChI: InChI=1S/C22H23N3O6S2/c1-32-10-16(27)24-17-20(29)25-18(22(30)31)15(9-33-21(17)25)14(13-6-7-23-19(13)28)8-11-2-4-12(26)5-3-11/h2-5,17,21,26H,6-10H2,1H3,(H,23,28)(H,24,27)(H,30,31)/t17-,21-/m1/s1
• InChIKey: BGTLQPMDIBHINE-DYESRHJHSA-N
• XLogP: 0.85
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-[2-(4-hydroxyphenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69466945) is (6R,7R)-3-[2-(4-hydroxyphenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-[2-(4-hydroxyphenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(Cc3ccc(O)cc3)=C3CCNC3=O)CS[C@H]12.

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

The InChIKey is BGTLQPMDIBHINE-DYESRHJHSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-32-10-16(27)24-17-20(29)25-18(22(30)31)15(9-33-21(17)25)14(13-6-7-23-19(13)28)8-11-2-4-12(26)5-3-11/h2-5,17,21,26H,6-10H2,1H3,(H,23,28)(H,24,27)(H,30,31)/t17-,21-/m1/s1.

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

(6R,7R)-3-[2-(4-hydroxyphenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 489.58 g/mol, XLogP of 0.85, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[2-(4-hydroxyphenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69466945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).