(6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H22N6O9S — CID 170455396

About (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 170455396) has the molecular formula C21H22N6O9S and a molecular weight of 534.51 g/mol. Its IUPAC name is (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 170455396
• Molecular Formula: C21H22N6O9S
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.12
• IUPAC Name: (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1ccc(C(C(=O)O)C(=O)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CO[C@@H]32)cc1
• InChI: InChI=1S/C21H22N6O9S/c1-26-20(23-24-25-26)37-9-11-8-36-19-21(35-3,18(33)27(19)14(11)17(31)32)22-15(28)13(16(29)30)10-4-6-12(34-2)7-5-10/h4-7,13,19H,8-9H2,1-3H3,(H,22,28)(H,29,30)(H,31,32)/t13?,19-,21+/m1/s1
• InChIKey: OSWOWJVKUWIQSY-QYWJTTNJSA-N
• XLogP: -0.82
• TPSA: 195.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 170455396) is (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(C(C(=O)O)C(=O)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CO[C@@H]32)cc1.

What is the InChIKey of (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OSWOWJVKUWIQSY-QYWJTTNJSA-N. The full InChI is InChI=1S/C21H22N6O9S/c1-26-20(23-24-25-26)37-9-11-8-36-19-21(35-3,18(33)27(19)14(11)17(31)32)22-15(28)13(16(29)30)10-4-6-12(34-2)7-5-10/h4-7,13,19H,8-9H2,1-3H3,(H,22,28)(H,29,30)(H,31,32)/t13?,19-,21+/m1/s1.

What are the key properties of (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 534.51 g/mol, XLogP of -0.82, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 170455396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).