(6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H30F2N6O9S — CID 88602091

About (6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88602091) has the molecular formula C32H30F2N6O9S and a molecular weight of 712.69 g/mol. Its IUPAC name is (6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88602091
• Molecular Formula: C32H30F2N6O9S
• Molecular Weight: 712.69 g/mol
• Exact Mass: 712.18
• IUPAC Name: (6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4c(F)c(N5CCC(N)C5)c(F)cc4c3=O)CS[C@H]12)c1ccco1
• InChI: InChI=1S/C32H30F2N6O9S/c1-47-37-22(20-3-2-8-48-20)28(42)36-23-29(43)40-24(31(44)45)14(13-50-30(23)40)12-49-32(46)18-11-39(16-4-5-16)25-17(27(18)41)9-19(33)26(21(25)34)38-7-6-15(35)10-38/h2-3,8-9,11,15-16,23,30H,4-7,10,12-13,35H2,1H3,(H,36,42)(H,44,45)/t15?,23-,30-/m1/s1
• InChIKey: BJHBWQWINYESIG-REGUCFOTSA-N
• XLogP: 1.69
• TPSA: 199.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.69
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88602091) is (6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]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-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4c(F)c(N5CCC(N)C5)c(F)cc4c3=O)CS[C@H]12)c1ccco1.

What is the InChIKey of (6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BJHBWQWINYESIG-REGUCFOTSA-N. The full InChI is InChI=1S/C32H30F2N6O9S/c1-47-37-22(20-3-2-8-48-20)28(42)36-23-29(43)40-24(31(44)45)14(13-50-30(23)40)12-49-32(46)18-11-39(16-4-5-16)25-17(27(18)41)9-19(33)26(21(25)34)38-7-6-15(35)10-38/h2-3,8-9,11,15-16,23,30H,4-7,10,12-13,35H2,1H3,(H,36,42)(H,44,45)/t15?,23-,30-/m1/s1.

What are the key properties of (6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 712.69 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88602091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).