(6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H21N7O5S2 — CID 69468693

About (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69468693) has the molecular formula C22H21N7O5S2 and a molecular weight of 527.59 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 69468693
• Molecular Formula: C22H21N7O5S2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.10
• IUPAC Name: (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSc1ncnc2[nH]ncc12)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(C4CC4)C3=O)CS[C@H]12
• InChI: InChI=1S/C22H21N7O5S2/c30-14(8-35-18-13-6-25-27-17(13)23-9-24-18)26-15-20(32)29-16(22(33)34)11(7-36-21(15)29)5-10-3-4-28(19(10)31)12-1-2-12/h5-6,9,12,15,21H,1-4,7-8H2,(H,26,30)(H,33,34)(H,23,24,25,27)/b10-5+/t15-,21-/m1/s1
• InChIKey: JHTSOFJJRDRMJI-OLXDJBECSA-N
• XLogP: 0.50
• TPSA: 161.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69468693) is (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1ncnc2[nH]ncc12)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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JHTSOFJJRDRMJI-OLXDJBECSA-N. The full InChI is InChI=1S/C22H21N7O5S2/c30-14(8-35-18-13-6-25-27-17(13)23-9-24-18)26-15-20(32)29-16(22(33)34)11(7-36-21(15)29)5-10-3-4-28(19(10)31)12-1-2-12/h5-6,9,12,15,21H,1-4,7-8H2,(H,26,30)(H,33,34)(H,23,24,25,27)/b10-5+/t15-,21-/m1/s1.

What are the key properties of (6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-7-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 527.59 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69468693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).