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

C26H24N4O10S — CID 173424941

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

benzyl (6R,7S)-4-diazo-3-ethoxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173424941) has the molecular formula C26H24N4O10S and a molecular weight of 584.56 g/mol. Its IUPAC name is benzyl (6R,7S)-4-diazo-3-ethoxy-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: benzyl (6R,7S)-4-diazo-3-ethoxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173424941
• Molecular Formula: C26H24N4O10S
• Molecular Weight: 584.56 g/mol
• Exact Mass: 584.12
• IUPAC Name: benzyl (6R,7S)-4-diazo-3-ethoxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](C(C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@H]2S(=O)C1=[N+]=[N-]
• InChI: InChI=1S/C26H24N4O10S/c1-3-37-21-20(25(32)38-13-16-7-5-4-6-8-16)29-23(31)19(24(29)41(36)22(21)28-27)15(2)40-26(33)39-14-17-9-11-18(12-10-17)30(34)35/h4-12,15,19,24H,3,13-14H2,1-2H3/t15?,19-,24+,41?/m0/s1
• InChIKey: MTUPSNGJOZIMEZ-BDPBEENRSA-N
• XLogP: 2.80
• TPSA: 187.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.56
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,7S)-4-diazo-3-ethoxy-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 benzyl (6R,7S)-4-diazo-3-ethoxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173424941) is benzyl (6R,7S)-4-diazo-3-ethoxy-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 benzyl (6R,7S)-4-diazo-3-ethoxy-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 benzyl (6R,7S)-4-diazo-3-ethoxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](C(C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@H]2S(=O)C1=[N+]=[N-].

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

The InChIKey is MTUPSNGJOZIMEZ-BDPBEENRSA-N. The full InChI is InChI=1S/C26H24N4O10S/c1-3-37-21-20(25(32)38-13-16-7-5-4-6-8-16)29-23(31)19(24(29)41(36)22(21)28-27)15(2)40-26(33)39-14-17-9-11-18(12-10-17)30(34)35/h4-12,15,19,24H,3,13-14H2,1-2H3/t15?,19-,24+,41?/m0/s1.

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

benzyl (6R,7S)-4-diazo-3-ethoxy-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 584.56 g/mol, XLogP of 2.80, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6R,7S)-4-diazo-3-ethoxy-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 173424941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).