(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H27N9O6S2 — CID 173232085

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173232085) has the molecular formula C22H27N9O6S2 and a molecular weight of 577.65 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173232085
• Molecular Formula: C22H27N9O6S2
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.15
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(CCNC5CCNC5)C4=O)CS[C@H]23)ns1
• InChI: InChI=1S/C22H27N9O6S2/c23-22-27-16(29-39-22)13(28-37)17(32)26-14-19(34)31-15(21(35)36)11(9-38-20(14)31)7-10-2-5-30(18(10)33)6-4-25-12-1-3-24-8-12/h7,12,14,20,24-25,37H,1-6,8-9H2,(H,26,32)(H,35,36)(H2,23,27,29)/b10-7?,28-13-/t12?,14-,20-/m1/s1
• InChIKey: QJVBQLTXITXYDA-LVIYCHQTSA-N
• XLogP: -1.85
• TPSA: 215.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173232085) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(CCNC5CCNC5)C4=O)CS[C@H]23)ns1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QJVBQLTXITXYDA-LVIYCHQTSA-N. The full InChI is InChI=1S/C22H27N9O6S2/c23-22-27-16(29-39-22)13(28-37)17(32)26-14-19(34)31-15(21(35)36)11(9-38-20(14)31)7-10-2-5-30(18(10)33)6-4-25-12-1-3-24-8-12/h7,12,14,20,24-25,37H,1-6,8-9H2,(H,26,32)(H,35,36)(H2,23,27,29)/b10-7?,28-13-/t12?,14-,20-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 577.65 g/mol, XLogP of -1.85, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-[2-(pyrrolidin-3-ylamino)ethyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173232085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).