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

C21H21N5O5S2 — CID 69467017

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

(6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69467017) has the molecular formula C21H21N5O5S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 69467017
• Molecular Formula: C21H21N5O5S2
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.10
• IUPAC Name: (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSc1ncccn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(C4CC4)C3=O)CS[C@H]12
• InChI: InChI=1S/C21H21N5O5S2/c27-14(10-33-21-22-5-1-6-23-21)24-15-18(29)26-16(20(30)31)12(9-32-19(15)26)8-11-4-7-25(17(11)28)13-2-3-13/h1,5-6,8,13,15,19H,2-4,7,9-10H2,(H,24,27)(H,30,31)/b11-8+/t15-,19-/m1/s1
• InChIKey: GINDQLAHAHHTIC-WMCILJIVSA-N
• XLogP: 0.63
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69467017) is (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1ncccn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(C4CC4)C3=O)CS[C@H]12.

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

The InChIKey is GINDQLAHAHHTIC-WMCILJIVSA-N. The full InChI is InChI=1S/C21H21N5O5S2/c27-14(10-33-21-22-5-1-6-23-21)24-15-18(29)26-16(20(30)31)12(9-32-19(15)26)8-11-4-7-25(17(11)28)13-2-3-13/h1,5-6,8,13,15,19H,2-4,7,9-10H2,(H,24,27)(H,30,31)/b11-8+/t15-,19-/m1/s1.

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

(6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69467017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).