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

C24H25N3O5S2 — CID 69465790

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

(6R,7R)-3-[2-cyclopropyl-1-(2-oxopyrrolidin-3-ylidene)ethyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69465790) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (6R,7R)-3-[2-cyclopropyl-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-[2-cyclopropyl-1-(2-oxopyrrolidin-3-ylidene)ethyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 69465790
• Molecular Formula: C24H25N3O5S2
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.12
• IUPAC Name: (6R,7R)-3-[2-cyclopropyl-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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(CC3CC3)=C3CCNC3=O)CS[C@H]12
• InChI: InChI=1S/C24H25N3O5S2/c28-18(12-33-14-4-2-1-3-5-14)26-19-22(30)27-20(24(31)32)17(11-34-23(19)27)16(10-13-6-7-13)15-8-9-25-21(15)29/h1-5,13,19,23H,6-12H2,(H,25,29)(H,26,28)(H,31,32)/t19-,23-/m1/s1
• InChIKey: WXGBWFWUDCIBPA-AUSIDOKSSA-N
• XLogP: 2.13
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
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-[2-cyclopropyl-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-[2-cyclopropyl-1-(2-oxopyrrolidin-3-ylidene)ethyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69465790) is (6R,7R)-3-[2-cyclopropyl-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-[2-cyclopropyl-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-[2-cyclopropyl-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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(CC3CC3)=C3CCNC3=O)CS[C@H]12.

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

The InChIKey is WXGBWFWUDCIBPA-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c28-18(12-33-14-4-2-1-3-5-14)26-19-22(30)27-20(24(31)32)17(11-34-23(19)27)16(10-13-6-7-13)15-8-9-25-21(15)29/h1-5,13,19,23H,6-12H2,(H,25,29)(H,26,28)(H,31,32)/t19-,23-/m1/s1.

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

(6R,7R)-3-[2-cyclopropyl-1-(2-oxopyrrolidin-3-ylidene)ethyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 499.61 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[2-cyclopropyl-1-(2-oxopyrrolidin-3-ylidene)ethyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69465790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).