(5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C24H21N3O11S — CID 88601240

About (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88601240) has the molecular formula C24H21N3O11S and a molecular weight of 559.51 g/mol. Its IUPAC name is (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 88601240
• Molecular Formula: C24H21N3O11S
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.09
• IUPAC Name: (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)O)=C(CO)S[C@]12Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H21N3O11S/c1-13(38-23(32)37-12-15-4-8-17(9-5-15)27(35)36)19-21(29)25-20(22(30)31)18(11-28)39-24(19,25)10-14-2-6-16(7-3-14)26(33)34/h2-9,13,19,28H,10-12H2,1H3,(H,30,31)/t13-,19+,24-/m1/s1
• InChIKey: YDUMMNHBVKAQJT-ZXWJAXLNSA-N
• XLogP: 2.98
• TPSA: 199.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88601240) is (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)O)=C(CO)S[C@]12Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is YDUMMNHBVKAQJT-ZXWJAXLNSA-N. The full InChI is InChI=1S/C24H21N3O11S/c1-13(38-23(32)37-12-15-4-8-17(9-5-15)27(35)36)19-21(29)25-20(22(30)31)18(11-28)39-24(19,25)10-14-2-6-16(7-3-14)26(33)34/h2-9,13,19,28H,10-12H2,1H3,(H,30,31)/t13-,19+,24-/m1/s1.

What are the key properties of (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 559.51 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88601240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).