(6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid

C29H28F3N5O8S — CID 173319049

About (6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid

(6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 173319049) has the molecular formula C29H28F3N5O8S and a molecular weight of 663.63 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 173319049
• Molecular Formula: C29H28F3N5O8S
• Molecular Weight: 663.63 g/mol
• Exact Mass: 663.16
• IUPAC Name: (6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=C3CCN(Cc4cc[n+](CC(=O)NCc5cccc(O)c5)cc4)C3=O)CS[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H27N5O6S.C2HF3O2/c28-22-25(36)32-23(27(37)38)19(15-39-26(22)32)11-18-6-9-31(24(18)35)13-16-4-7-30(8-5-16)14-21(34)29-12-17-2-1-3-20(33)10-17;3-2(4,5)1(6)7/h1-5,7-8,10-11,22,26H,6,9,12-15,28H2,(H2-,29,33,34,37,38);(H,6,7)/t22-,26-;/m1./s1
• InChIKey: IDAUMKFAWUINTH-YBNQUCTASA-N
• XLogP: -0.47
• TPSA: 197.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.63
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of (6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid (CID 173319049) is (6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid is N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=C3CCN(Cc4cc[n+](CC(=O)NCc5cccc(O)c5)cc4)C3=O)CS[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of (6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is IDAUMKFAWUINTH-YBNQUCTASA-N. The full InChI is InChI=1S/C27H27N5O6S.C2HF3O2/c28-22-25(36)32-23(27(37)38)19(15-39-26(22)32)11-18-6-9-31(24(18)35)13-16-4-7-30(8-5-16)14-21(34)29-12-17-2-1-3-20(33)10-17;3-2(4,5)1(6)7/h1-5,7-8,10-11,22,26H,6,9,12-15,28H2,(H2-,29,33,34,37,38);(H,6,7)/t22-,26-;/m1./s1.

What are the key properties of (6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid?

(6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 663.63 g/mol, XLogP of -0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173319049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).