dimethyl 2-[[(2S,3S,5R)-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

C21H21N5O11S — CID 67916173

About dimethyl 2-[[(2S,3S,5R)-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

dimethyl 2-[[(2S,3S,5R)-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 67916173) has the molecular formula C21H21N5O11S and a molecular weight of 551.49 g/mol. Its IUPAC name is dimethyl 2-[[(2S,3S,5R)-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: dimethyl 2-[[(2S,3S,5R)-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: 67916173
• Molecular Formula: C21H21N5O11S
• Molecular Weight: 551.49 g/mol
• Exact Mass: 551.10
• IUPAC Name: dimethyl 2-[[(2S,3S,5R)-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: COC(=O)c1nn(C[C@@]2(C)[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C[C@H]3S2(=O)=O)nc1C(=O)OC
• InChI: InChI=1S/C21H21N5O11S/c1-21(10-24-22-15(18(28)35-2)16(23-24)19(29)36-3)17(25-13(27)8-14(25)38(21,33)34)20(30)37-9-11-4-6-12(7-5-11)26(31)32/h4-7,14,17H,8-10H2,1-3H3/t14-,17+,21+/m1/s1
• InChIKey: HAZZAUPJCHKARM-FNXXIHLHSA-N
• XLogP: -0.38
• TPSA: 207.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	-0.38
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 dimethyl 2-[[(2S,3S,5R)-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 dimethyl 2-[[(2S,3S,5R)-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 67916173) is dimethyl 2-[[(2S,3S,5R)-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 dimethyl 2-[[(2S,3S,5R)-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 dimethyl 2-[[(2S,3S,5R)-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 COC(=O)c1nn(C[C@@]2(C)[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C[C@H]3S2(=O)=O)nc1C(=O)OC.

What is the InChIKey of dimethyl 2-[[(2S,3S,5R)-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 HAZZAUPJCHKARM-FNXXIHLHSA-N. The full InChI is InChI=1S/C21H21N5O11S/c1-21(10-24-22-15(18(28)35-2)16(23-24)19(29)36-3)17(25-13(27)8-14(25)38(21,33)34)20(30)37-9-11-4-6-12(7-5-11)26(31)32/h4-7,14,17H,8-10H2,1-3H3/t14-,17+,21+/m1/s1.

What are the key properties of dimethyl 2-[[(2S,3S,5R)-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?

dimethyl 2-[[(2S,3S,5R)-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 551.49 g/mol, XLogP of -0.38, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[(2S,3S,5R)-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 67916173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).