(6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H24N4O8S — CID 135520712

About (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135520712) has the molecular formula C25H24N4O8S and a molecular weight of 540.55 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135520712
• Molecular Formula: C25H24N4O8S
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.13
• IUPAC Name: (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](/N=C3\C(=O)C=CC(O)=C3C(=O)NCCO)c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C25H24N4O8S/c1-12-11-38-24-19(23(35)29(24)20(12)25(36)37)28-22(34)17(13-5-3-2-4-6-13)27-18-15(32)8-7-14(31)16(18)21(33)26-9-10-30/h2-8,17,19,24,30-31H,9-11H2,1H3,(H,26,33)(H,28,34)(H,36,37)/b27-18+/t17-,19-,24-/m1/s1
• InChIKey: AXAXFVNBBFHFKC-XALZYVGTSA-N
• XLogP: -0.01
• TPSA: 185.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135520712) is (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](/N=C3\C(=O)C=CC(O)=C3C(=O)NCCO)c3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AXAXFVNBBFHFKC-XALZYVGTSA-N. The full InChI is InChI=1S/C25H24N4O8S/c1-12-11-38-24-19(23(35)29(24)20(12)25(36)37)28-22(34)17(13-5-3-2-4-6-13)27-18-15(32)8-7-14(31)16(18)21(33)26-9-10-30/h2-8,17,19,24,30-31H,9-11H2,1H3,(H,26,33)(H,28,34)(H,36,37)/b27-18+/t17-,19-,24-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 540.55 g/mol, XLogP of -0.01, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135520712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).