methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H24N6O9S — CID 70630595

About methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70630595) has the molecular formula C22H24N6O9S and a molecular weight of 548.53 g/mol. Its IUPAC name is methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70630595
• Molecular Formula: C22H24N6O9S
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.13
• IUPAC Name: methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)C(NC(=O)c3n[nH]c(=O)[nH]c3=O)c3ccc(O)cc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C22H24N6O9S/c1-22(2)14(20(34)37-8-36-3)28-18(33)13(19(28)38-22)24-15(30)11(9-4-6-10(29)7-5-9)23-16(31)12-17(32)25-21(35)27-26-12/h4-7,11,13-14,19,29H,8H2,1-3H3,(H,23,31)(H,24,30)(H2,25,27,32,35)/t11?,13-,14+,19-/m1/s1
• InChIKey: WJSQSHWFBKSZLT-FZJJXPKWSA-N
• XLogP: -1.67
• TPSA: 212.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70630595) is methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)C(NC(=O)c3n[nH]c(=O)[nH]c3=O)c3ccc(O)cc3)[C@H]2SC1(C)C.

What is the InChIKey of methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is WJSQSHWFBKSZLT-FZJJXPKWSA-N. The full InChI is InChI=1S/C22H24N6O9S/c1-22(2)14(20(34)37-8-36-3)28-18(33)13(19(28)38-22)24-15(30)11(9-4-6-10(29)7-5-9)23-16(31)12-17(32)25-21(35)27-26-12/h4-7,11,13-14,19,29H,8H2,1-3H3,(H,23,31)(H,24,30)(H2,25,27,32,35)/t11?,13-,14+,19-/m1/s1.

What are the key properties of methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 548.53 g/mol, XLogP of -1.67, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70630595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).