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

C28H25N3O13S — CID 154413336

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

(5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-3-(3-oxobutanoyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154413336) has the molecular formula C28H25N3O13S and a molecular weight of 643.58 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-3-(3-oxobutanoyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-3-(3-oxobutanoyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 154413336
• Molecular Formula: C28H25N3O13S
• Molecular Weight: 643.58 g/mol
• Exact Mass: 643.11
• IUPAC Name: (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-3-(3-oxobutanoyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(=O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]2(Cc2ccc([N+](=O)[O-])cc2)S1
• InChI: InChI=1S/C28H25N3O13S/c1-15(32)11-22(33)42-14-21-24(26(35)36)29-25(34)23(28(29,45-21)12-17-3-7-19(8-4-17)30(38)39)16(2)44-27(37)43-13-18-5-9-20(10-6-18)31(40)41/h3-10,16,23H,11-14H2,1-2H3,(H,35,36)/t16-,23+,28-/m1/s1
• InChIKey: YZKMRHWQKBBKKH-NGILUBTISA-N
• XLogP: 3.51
• TPSA: 222.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-3-(3-oxobutanoyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-3-(3-oxobutanoyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154413336) is (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-3-(3-oxobutanoyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-3-(3-oxobutanoyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]2(Cc2ccc([N+](=O)[O-])cc2)S1.

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

The InChIKey is YZKMRHWQKBBKKH-NGILUBTISA-N. The full InChI is InChI=1S/C28H25N3O13S/c1-15(32)11-22(33)42-14-21-24(26(35)36)29-25(34)23(28(29,45-21)12-17-3-7-19(8-4-17)30(38)39)16(2)44-27(37)43-13-18-5-9-20(10-6-18)31(40)41/h3-10,16,23H,11-14H2,1-2H3,(H,35,36)/t16-,23+,28-/m1/s1.

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

(5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-3-(3-oxobutanoyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 643.58 g/mol, XLogP of 3.51, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-3-(3-oxobutanoyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154413336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).