(4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride

C22H28ClN5O6S — CID 10152665

About (4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride

(4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride (PubChem CID 10152665) has the molecular formula C22H28ClN5O6S and a molecular weight of 526.02 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride
• PubChem CID: 10152665
• Molecular Formula: C22H28ClN5O6S
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.14
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CN4CNCN4C3)[C@H](C)[C@H]12.Cl
• InChI: InChI=1S/C22H27N5O6S.ClH/c1-12-18-17(13(2)28)21(29)26(18)19(20(12)34-16-7-24-10-23-11-25(24)8-16)22(30)33-9-14-3-5-15(6-4-14)27(31)32;/h3-6,12-13,16-18,23,28H,7-11H2,1-2H3;1H/t12-,13-,17-,18-;/m1./s1
• InChIKey: RTZVMRJGAPDDMA-PVKSKXJJSA-N
• XLogP: 1.28
• TPSA: 128.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
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 (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride?

The IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride (CID 10152665) is (4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride.

What is the SMILES notation for (4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride?

The canonical SMILES for (4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CN4CNCN4C3)[C@H](C)[C@H]12.Cl.

What is the InChIKey of (4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride?

The InChIKey is RTZVMRJGAPDDMA-PVKSKXJJSA-N. The full InChI is InChI=1S/C22H27N5O6S.ClH/c1-12-18-17(13(2)28)21(29)26(18)19(20(12)34-16-7-24-10-23-11-25(24)8-16)22(30)33-9-14-3-5-15(6-4-14)27(31)32;/h3-6,12-13,16-18,23,28H,7-11H2,1-2H3;1H/t12-,13-,17-,18-;/m1./s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride?

(4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride has a molecular weight of 526.02 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 10152665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).