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

C30H28N8O9S2 — CID 70635412

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

(6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70635412) has the molecular formula C30H28N8O9S2 and a molecular weight of 708.74 g/mol. Its IUPAC name is (6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70635412
• Molecular Formula: C30H28N8O9S2
• Molecular Weight: 708.74 g/mol
• Exact Mass: 708.14
• IUPAC Name: (6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-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(NC(=O)C(NC(=O)n4c(=O)n(C)c5ccccc54)c4ccc(O)cc4)[C@H]3SC2)n[nH]c(=O)c1=O
• InChI: InChI=1S/C30H28N8O9S2/c1-3-36-25(43)23(41)33-34-29(36)49-13-15-12-48-26-20(24(42)38(26)21(15)27(44)45)31-22(40)19(14-8-10-16(39)11-9-14)32-28(46)37-18-7-5-4-6-17(18)35(2)30(37)47/h4-11,19-20,26,39H,3,12-13H2,1-2H3,(H,31,40)(H,32,46)(H,33,41)(H,44,45)/t19?,20?,26-/m1/s1
• InChIKey: FBDFRQFGFWADOO-XYVRPBRGSA-N
• XLogP: 0.14
• TPSA: 230.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.74
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70635412) is (6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-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(NC(=O)C(NC(=O)n4c(=O)n(C)c5ccccc54)c4ccc(O)cc4)[C@H]3SC2)n[nH]c(=O)c1=O.

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

The InChIKey is FBDFRQFGFWADOO-XYVRPBRGSA-N. The full InChI is InChI=1S/C30H28N8O9S2/c1-3-36-25(43)23(41)33-34-29(36)49-13-15-12-48-26-20(24(42)38(26)21(15)27(44)45)31-22(40)19(14-8-10-16(39)11-9-14)32-28(46)37-18-7-5-4-6-17(18)35(2)30(37)47/h4-11,19-20,26,39H,3,12-13H2,1-2H3,(H,31,40)(H,32,46)(H,33,41)(H,44,45)/t19?,20?,26-/m1/s1.

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

(6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 708.74 g/mol, XLogP of 0.14, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70635412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).