(6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C24H26F3N7O7S4 — CID 11297042

About (6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11297042) has the molecular formula C24H26F3N7O7S4 and a molecular weight of 709.78 g/mol. Its IUPAC name is (6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 11297042
• Molecular Formula: C24H26F3N7O7S4
• Molecular Weight: 709.78 g/mol
• Exact Mass: 709.07
• IUPAC Name: (6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(CN)SCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25N7O5S4.C2HF3O2/c1-22(2,9-23)37-6-10-5-25-4-3-12(10)38-13-8-35-19-15(18(31)29(19)16(13)20(32)33)27-17(30)14(28-34)11-7-36-21(24)26-11;3-2(4,5)1(6)7/h3-5,7,15,19,34H,6,8-9,23H2,1-2H3,(H2,24,26)(H,27,30)(H,32,33);(H,6,7)/b28-14-;/t15-,19-;/m1./s1
• InChIKey: GBJCVCZAJXKBSP-LESICYIXSA-N
• XLogP: 2.39
• TPSA: 234.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.78
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11297042) is (6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(CN)SCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1.O=C(O)C(F)(F)F.

What is the InChIKey of (6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is GBJCVCZAJXKBSP-LESICYIXSA-N. The full InChI is InChI=1S/C22H25N7O5S4.C2HF3O2/c1-22(2,9-23)37-6-10-5-25-4-3-12(10)38-13-8-35-19-15(18(31)29(19)16(13)20(32)33)27-17(30)14(28-34)11-7-36-21(24)26-11;3-2(4,5)1(6)7/h3-5,7,15,19,34H,6,8-9,23H2,1-2H3,(H2,24,26)(H,27,30)(H,32,33);(H,6,7)/b28-14-;/t15-,19-;/m1./s1.

What are the key properties of (6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 709.78 g/mol, XLogP of 2.39, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[3-[(1-amino-2-methylpropan-2-yl)sulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11297042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).