(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C20H22N6O7S2 — CID 70538795

About (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70538795) has the molecular formula C20H22N6O7S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70538795
• Molecular Formula: C20H22N6O7S2
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.10
• IUPAC Name: (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Cn1c(SCC2(C(=O)O)CS[C@@H]3C(N(C(=O)CN)c4ccc(O)cc4)C(=O)N3C2)n[nH]c(=O)c1=O
• InChI: InChI=1S/C20H22N6O7S2/c1-24-16(31)14(29)22-23-19(24)35-9-20(18(32)33)7-25-15(30)13(17(25)34-8-20)26(12(28)6-21)10-2-4-11(27)5-3-10/h2-5,13,17,27H,6-9,21H2,1H3,(H,22,29)(H,32,33)/t13?,17-,20?/m1/s1
• InChIKey: PFIUITPLCCZYRG-DJMMNXNOSA-N
• XLogP: -1.39
• TPSA: 191.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70538795) is (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Cn1c(SCC2(C(=O)O)CS[C@@H]3C(N(C(=O)CN)c4ccc(O)cc4)C(=O)N3C2)n[nH]c(=O)c1=O.

What is the InChIKey of (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is PFIUITPLCCZYRG-DJMMNXNOSA-N. The full InChI is InChI=1S/C20H22N6O7S2/c1-24-16(31)14(29)22-23-19(24)35-9-20(18(32)33)7-25-15(30)13(17(25)34-8-20)26(12(28)6-21)10-2-4-11(27)5-3-10/h2-5,13,17,27H,6-9,21H2,1H3,(H,22,29)(H,32,33)/t13?,17-,20?/m1/s1.

What are the key properties of (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 522.57 g/mol, XLogP of -1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70538795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).