(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20N8O5S2 — CID 88653318

About (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88653318) has the molecular formula C19H20N8O5S2 and a molecular weight of 504.55 g/mol. Its IUPAC name is (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-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: (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88653318
• Molecular Formula: C19H20N8O5S2
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.10
• IUPAC Name: (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@](NC=O)(NC(=O)C(N)c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C19H20N8O5S2/c1-26-18(23-24-25-26)34-8-11-7-33-17-19(21-9-28,16(32)27(17)13(11)15(30)31)22-14(29)12(20)10-5-3-2-4-6-10/h2-6,9,12,17H,7-8,20H2,1H3,(H,21,28)(H,22,29)(H,30,31)/t12?,17-,19-/m1/s1
• InChIKey: NLRGNYDUBMGVBF-RHABNTCASA-N
• XLogP: -1.19
• TPSA: 185.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-amino-2-phenylacetyl)amino]-7-formamido-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 (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88653318) is (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-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 (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-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 (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@](NC=O)(NC(=O)C(N)c3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NLRGNYDUBMGVBF-RHABNTCASA-N. The full InChI is InChI=1S/C19H20N8O5S2/c1-26-18(23-24-25-26)34-8-11-7-33-17-19(21-9-28,16(32)27(17)13(11)15(30)31)22-14(29)12(20)10-5-3-2-4-6-10/h2-6,9,12,17H,7-8,20H2,1H3,(H,21,28)(H,22,29)(H,30,31)/t12?,17-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-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 504.55 g/mol, XLogP of -1.19, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-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 88653318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).