(6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate

C29H28F3N5O9S — CID 142627000

About (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate

(6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 142627000) has the molecular formula C29H28F3N5O9S and a molecular weight of 679.63 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate
• PubChem CID: 142627000
• Molecular Formula: C29H28F3N5O9S
• Molecular Weight: 679.63 g/mol
• Exact Mass: 679.16
• IUPAC Name: (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate
• SMILES: COc1cc(NC(=O)C[n+]2ccc(CN3CC/C(=C\C4=C(C(=O)O)N5C(=O)[C@@H](N)[C@H]5SC4)C3=O)cc2)ccc1O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H27N5O7S.C2HF3O2/c1-39-20-11-18(2-3-19(20)33)29-21(34)13-30-7-4-15(5-8-30)12-31-9-6-16(24(31)35)10-17-14-40-26-22(28)25(36)32(26)23(17)27(37)38;3-2(4,5)1(6)7/h2-5,7-8,10-11,22,26H,6,9,12-14,28H2,1H3,(H2-,29,33,34,37,38);(H,6,7)/b16-10+;/t22-,26-;/m1./s1
• InChIKey: WYLGPUBUOATMQB-QIKXDGPLSA-N
• XLogP: -0.13
• TPSA: 206.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.63
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The IUPAC name of (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate (CID 142627000) is (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The canonical SMILES for (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate is COc1cc(NC(=O)C[n+]2ccc(CN3CC/C(=C\C4=C(C(=O)O)N5C(=O)[C@@H](N)[C@H]5SC4)C3=O)cc2)ccc1O.O=C([O-])C(F)(F)F.

What is the InChIKey of (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The InChIKey is WYLGPUBUOATMQB-QIKXDGPLSA-N. The full InChI is InChI=1S/C27H27N5O7S.C2HF3O2/c1-39-20-11-18(2-3-19(20)33)29-21(34)13-30-7-4-15(5-8-30)12-31-9-6-16(24(31)35)10-17-14-40-26-22(28)25(36)32(26)23(17)27(37)38;3-2(4,5)1(6)7/h2-5,7-8,10-11,22,26H,6,9,12-14,28H2,1H3,(H2-,29,33,34,37,38);(H,6,7)/b16-10+;/t22-,26-;/m1./s1.

What are the key properties of (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

(6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 679.63 g/mol, XLogP of -0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[(E)-[1-[[1-[2-(4-hydroxy-3-methoxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 142627000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).