(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H22N6O6S2 — CID 70548445

About (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70548445) has the molecular formula C21H22N6O6S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70548445
• Molecular Formula: C21H22N6O6S2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.10
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1c(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3SC2)n[nH]c(=O)c1=O
• InChI: InChI=1S/C21H22N6O6S2/c1-2-26-18(31)16(29)24-25-21(26)35-9-11-8-34-19-13(17(30)27(19)14(11)20(32)33)23-15(28)12(22)10-6-4-3-5-7-10/h3-7,12-13,19H,2,8-9,22H2,1H3,(H,23,28)(H,24,29)(H,32,33)/t12-,13-,19-/m1/s1
• InChIKey: ZCDXSKFCZLHNAV-VLXJIEOASA-N
• XLogP: -0.52
• TPSA: 180.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70548445) is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-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-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1c(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3SC2)n[nH]c(=O)c1=O.

What is the InChIKey of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZCDXSKFCZLHNAV-VLXJIEOASA-N. The full InChI is InChI=1S/C21H22N6O6S2/c1-2-26-18(31)16(29)24-25-21(26)35-9-11-8-34-19-13(17(30)27(19)14(11)20(32)33)23-15(28)12(22)10-6-4-3-5-7-10/h3-7,12-13,19H,2,8-9,22H2,1H3,(H,23,28)(H,24,29)(H,32,33)/t12-,13-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 518.58 g/mol, XLogP of -0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70548445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).