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

C25H27N3O5S2 — CID 69468047

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

(6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(3,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69468047) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(3,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(3,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 69468047
• Molecular Formula: C25H27N3O5S2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.14
• IUPAC Name: (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(3,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(C)cc(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(C5CC5)C4=O)CS[C@H]23)c1
• InChI: InChI=1S/C25H27N3O5S2/c1-13-7-14(2)9-18(8-13)34-12-19(29)26-20-23(31)28-21(25(32)33)16(11-35-24(20)28)10-15-5-6-27(22(15)30)17-3-4-17/h7-10,17,20,24H,3-6,11-12H2,1-2H3,(H,26,29)(H,32,33)/t20-,24-/m1/s1
• InChIKey: CUBHXZYZAZSXIP-HYBUGGRVSA-N
• XLogP: 2.46
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(3,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(3,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69468047) is (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(3,5-dimethylphenyl)sulfanylacetyl]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-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(3,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(3,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(C)cc(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(C5CC5)C4=O)CS[C@H]23)c1.

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

The InChIKey is CUBHXZYZAZSXIP-HYBUGGRVSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-13-7-14(2)9-18(8-13)34-12-19(29)26-20-23(31)28-21(25(32)33)16(11-35-24(20)28)10-15-5-6-27(22(15)30)17-3-4-17/h7-10,17,20,24H,3-6,11-12H2,1-2H3,(H,26,29)(H,32,33)/t20-,24-/m1/s1.

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

(6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(3,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 513.64 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(3,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69468047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).