(6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H27N9O13S2 — CID 54420910

About (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54420910) has the molecular formula C28H27N9O13S2 and a molecular weight of 761.71 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54420910
• Molecular Formula: C28H27N9O13S2
• Molecular Weight: 761.71 g/mol
• Exact Mass: 761.12
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOC(=O)Oc1ccc(C(=O)ON=C(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2coc(N)n2)cc1OC(=O)OCC
• InChI: InChI=1S/C28H27N9O13S2/c1-4-45-27(43)48-15-7-6-12(8-16(15)49-28(44)46-5-2)24(42)50-33-17(14-9-47-25(29)30-14)20(38)31-18-21(39)37-19(23(40)41)13(10-51-22(18)37)11-52-26-32-34-35-36(26)3/h6-9,18,22H,4-5,10-11H2,1-3H3,(H2,29,30)(H,31,38)(H,40,41)/t18-,22+/m1/s1
• InChIKey: WASOKRANFILFGE-GCJKJVERSA-N
• XLogP: 0.94
• TPSA: 292.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.71
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54420910) is (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)Oc1ccc(C(=O)ON=C(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2coc(N)n2)cc1OC(=O)OCC.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WASOKRANFILFGE-GCJKJVERSA-N. The full InChI is InChI=1S/C28H27N9O13S2/c1-4-45-27(43)48-15-7-6-12(8-16(15)49-28(44)46-5-2)24(42)50-33-17(14-9-47-25(29)30-14)20(38)31-18-21(39)37-19(23(40)41)13(10-51-22(18)37)11-52-26-32-34-35-36(26)3/h6-9,18,22H,4-5,10-11H2,1-3H3,(H2,29,30)(H,31,38)(H,40,41)/t18-,22+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 761.71 g/mol, XLogP of 0.94, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-[3,4-bis(ethoxycarbonyloxy)benzoyl]oxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54420910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).