(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H27N5O7S — CID 59374402

About (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59374402) has the molecular formula C28H27N5O7S and a molecular weight of 577.62 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59374402
• Molecular Formula: C28H27N5O7S
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.16
• IUPAC Name: (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN(Cc3ccccn3)Cc3cscn3)[C@H](C)[C@H]12
• InChI: InChI=1S/C28H27N5O7S/c1-16-22(13-31(12-20-14-41-15-30-20)11-19-5-3-4-10-29-19)25(32-24(16)23(17(2)34)26(32)35)28(37)40-27(36)18-6-8-21(9-7-18)33(38)39/h3-10,14-17,23-24,34H,11-13H2,1-2H3/t16-,17+,23+,24+/m0/s1
• InChIKey: FHRLIWQKTUNWBW-SMGXNKOPSA-N
• XLogP: 2.94
• TPSA: 156.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59374402) is (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN(Cc3ccccn3)Cc3cscn3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is FHRLIWQKTUNWBW-SMGXNKOPSA-N. The full InChI is InChI=1S/C28H27N5O7S/c1-16-22(13-31(12-20-14-41-15-30-20)11-19-5-3-4-10-29-19)25(32-24(16)23(17(2)34)26(32)35)28(37)40-27(36)18-6-8-21(9-7-18)33(38)39/h3-10,14-17,23-24,34H,11-13H2,1-2H3/t16-,17+,23+,24+/m0/s1.

What are the key properties of (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 577.62 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59374402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).