2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H26N4O11S — CID 54066193

About 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54066193) has the molecular formula C24H26N4O11S and a molecular weight of 578.56 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54066193
• Molecular Formula: C24H26N4O11S
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.13
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@H](C(C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2[S@@](=O)C1=[N+]=[N-]
• InChI: InChI=1S/C24H26N4O11S/c1-12-17(21(30)37-11-38-22(31)24(3,4)5)27-19(29)16(20(27)40(35)18(12)26-25)13(2)39-23(32)36-10-14-6-8-15(9-7-14)28(33)34/h6-9,13,16,20H,10-11H2,1-5H3/t13?,16-,20-,40-/m0/s1
• InChIKey: MDDZIIUSKMTLMQ-PWQCUUMWSA-N
• XLogP: 2.18
• TPSA: 205.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54066193) is 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@H](C(C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2[S@@](=O)C1=[N+]=[N-].

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MDDZIIUSKMTLMQ-PWQCUUMWSA-N. The full InChI is InChI=1S/C24H26N4O11S/c1-12-17(21(30)37-11-38-22(31)24(3,4)5)27-19(29)16(20(27)40(35)18(12)26-25)13(2)39-23(32)36-10-14-6-8-15(9-7-14)28(33)34/h6-9,13,16,20H,10-11H2,1-5H3/t13?,16-,20-,40-/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 578.56 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54066193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).