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

C25H27F3N8O8S4 — CID 11468328

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11468328) has the molecular formula C25H27F3N8O8S4 and a molecular weight of 752.80 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 11468328
• Molecular Formula: C25H27F3N8O8S4
• Molecular Weight: 752.80 g/mol
• Exact Mass: 752.08
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CNCC(=O)NCCSCc1cnccc1SC1=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/C23H26N8O6S4.C2HF3O2/c1-25-7-15(32)27-4-5-38-8-11-6-26-3-2-13(11)41-14-10-39-21-17(20(34)31(21)18(14)22(35)36)29-19(33)16(30-37)12-9-40-23(24)28-12;3-2(4,5)1(6)7/h2-3,6,9,17,21,25,37H,4-5,7-8,10H2,1H3,(H2,24,28)(H,27,32)(H,29,33)(H,35,36);(H,6,7)/b30-16-;/t17-,21-;/m1./s1
• InChIKey: NLWQPMMKDXTASK-VWBFXRPKSA-N
• XLogP: 0.99
• TPSA: 249.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.80
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11468328) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CNCC(=O)NCCSCc1cnccc1SC1=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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NLWQPMMKDXTASK-VWBFXRPKSA-N. The full InChI is InChI=1S/C23H26N8O6S4.C2HF3O2/c1-25-7-15(32)27-4-5-38-8-11-6-26-3-2-13(11)41-14-10-39-21-17(20(34)31(21)18(14)22(35)36)29-19(33)16(30-37)12-9-40-23(24)28-12;3-2(4,5)1(6)7/h2-3,6,9,17,21,25,37H,4-5,7-8,10H2,1H3,(H2,24,28)(H,27,32)(H,29,33)(H,35,36);(H,6,7)/b30-16-;/t17-,21-;/m1./s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-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 752.80 g/mol, XLogP of 0.99, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-[[2-(methylamino)acetyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-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 11468328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).