(4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C29H25N5O7S — CID 70431194

About (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70431194) has the molecular formula C29H25N5O7S and a molecular weight of 587.61 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70431194
• Molecular Formula: C29H25N5O7S
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.15
• IUPAC Name: (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C[C@]1(Cn2nnc(-c3ccccc3)c2-c2ccccc2)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2S1(=O)=O
• InChI: InChI=1S/C29H25N5O7S/c1-29(18-32-26(21-10-6-3-7-11-21)25(30-31-32)20-8-4-2-5-9-20)27(33-23(35)16-24(33)42(29,39)40)28(36)41-17-19-12-14-22(15-13-19)34(37)38/h2-15,24,27H,16-18H2,1H3/t24-,27+,29+/m1/s1
• InChIKey: NCVOUQVNASQUHQ-QXGAZULMSA-N
• XLogP: 3.38
• TPSA: 154.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70431194) is (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(Cn2nnc(-c3ccccc3)c2-c2ccccc2)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2S1(=O)=O.

What is the InChIKey of (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is NCVOUQVNASQUHQ-QXGAZULMSA-N. The full InChI is InChI=1S/C29H25N5O7S/c1-29(18-32-26(21-10-6-3-7-11-21)25(30-31-32)20-8-4-2-5-9-20)27(33-23(35)16-24(33)42(29,39)40)28(36)41-17-19-12-14-22(15-13-19)34(37)38/h2-15,24,27H,16-18H2,1H3/t24-,27+,29+/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 587.61 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,3S,5R)-3-[(4,5-diphenyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70431194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).