(6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H22N6O11S2 — CID 10794266

About (6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10794266) has the molecular formula C25H22N6O11S2 and a molecular weight of 646.62 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10794266
• Molecular Formula: C25H22N6O11S2
• Molecular Weight: 646.62 g/mol
• Exact Mass: 646.08
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=C\OCc3cc(-c4cc(=O)c(O)cn4O)no3)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C25H22N6O11S2/c1-10(32)41-5-11-8-43-23-19(22(36)31(23)20(11)24(37)38)28-21(35)13(15-9-44-25(26)27-15)7-40-6-12-2-14(29-42-12)16-3-17(33)18(34)4-30(16)39/h2-4,7,9,19,23,34,39H,5-6,8H2,1H3,(H2,26,27)(H,28,35)(H,37,38)/b13-7-/t19-,23-/m1/s1
• InChIKey: IIBALEBSBMQDMG-HNFLPUTQSA-N
• XLogP: 0.34
• TPSA: 249.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.62
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10794266) is (6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]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-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=C\OCc3cc(-c4cc(=O)c(O)cn4O)no3)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IIBALEBSBMQDMG-HNFLPUTQSA-N. The full InChI is InChI=1S/C25H22N6O11S2/c1-10(32)41-5-11-8-43-23-19(22(36)31(23)20(11)24(37)38)28-21(35)13(15-9-44-25(26)27-15)7-40-6-12-2-14(29-42-12)16-3-17(33)18(34)4-30(16)39/h2-4,7,9,19,23,34,39H,5-6,8H2,1H3,(H2,26,27)(H,28,35)(H,37,38)/b13-7-/t19-,23-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 646.62 g/mol, XLogP of 0.34, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazol-5-yl]methoxy]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10794266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).