(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H26N4O8S2 — CID 66939827

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 66939827) has the molecular formula C21H26N4O8S2 and a molecular weight of 526.59 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 66939827
• Molecular Formula: C21H26N4O8S2
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.12
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CCN(S(N)(=O)=O)C3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@H]12
• InChI: InChI=1S/C21H26N4O8S2/c1-11(26)15-17-21(2,9-12-3-5-13(6-4-12)25(30)31)18(16(20(28)29)24(17)19(15)27)34-14-7-8-23(10-14)35(22,32)33/h3-6,11,14-15,17,26H,7-10H2,1-2H3,(H,28,29)(H2,22,32,33)/t11-,14+,15-,17+,21-/m1/s1
• InChIKey: WPJURGFKLXHOAH-HVRMDBLTSA-N
• XLogP: 0.67
• TPSA: 184.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 66939827) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CCN(S(N)(=O)=O)C3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@H]12.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is WPJURGFKLXHOAH-HVRMDBLTSA-N. The full InChI is InChI=1S/C21H26N4O8S2/c1-11(26)15-17-21(2,9-12-3-5-13(6-4-12)25(30)31)18(16(20(28)29)24(17)19(15)27)34-14-7-8-23(10-14)35(22,32)33/h3-6,11,14-15,17,26H,7-10H2,1-2H3,(H,28,29)(H2,22,32,33)/t11-,14+,15-,17+,21-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 526.59 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-3-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 66939827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).