diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate

C23H25N5O11S — CID 18598679

About diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate

diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate (PubChem CID 18598679) has the molecular formula C23H25N5O11S and a molecular weight of 579.54 g/mol. Its IUPAC name is diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
• PubChem CID: 18598679
• Molecular Formula: C23H25N5O11S
• Molecular Weight: 579.54 g/mol
• Exact Mass: 579.13
• IUPAC Name: diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
• SMILES: CCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C[C@@H]3S2(=O)=O)c1C(=O)OCC
• InChI: InChI=1S/C23H25N5O11S/c1-4-37-20(30)17-18(21(31)38-5-2)26(25-24-17)12-23(3)19(27-15(29)10-16(27)40(23,35)36)22(32)39-11-13-6-8-14(9-7-13)28(33)34/h6-9,16,19H,4-5,10-12H2,1-3H3/t16-,19-,23-/m0/s1
• InChIKey: ZLGUQTDBCAGTFV-NVVBAYIOSA-N
• XLogP: 0.40
• TPSA: 207.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate?

The IUPAC name of diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate (CID 18598679) is diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate.

What is the SMILES notation for diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate?

The canonical SMILES for diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C[C@@H]3S2(=O)=O)c1C(=O)OCC.

What is the InChIKey of diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate?

The InChIKey is ZLGUQTDBCAGTFV-NVVBAYIOSA-N. The full InChI is InChI=1S/C23H25N5O11S/c1-4-37-20(30)17-18(21(31)38-5-2)26(25-24-17)12-23(3)19(27-15(29)10-16(27)40(23,35)36)22(32)39-11-13-6-8-14(9-7-13)28(33)34/h6-9,16,19H,4-5,10-12H2,1-3H3/t16-,19-,23-/m0/s1.

What are the key properties of diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate?

diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate has a molecular weight of 579.54 g/mol, XLogP of 0.40, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 1-[[(2S,3S,5S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 18598679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).