(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C26H29N5O6 — CID 59215750

About (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59215750) has the molecular formula C26H29N5O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59215750
• Molecular Formula: C26H29N5O6
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.21
• IUPAC Name: (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: Cc1cnc(CN(C)CC2=C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H](C(C)C)[C@H]3[C@H]2C)cn1
• InChI: InChI=1S/C26H29N5O6/c1-14(2)21-22-16(4)20(13-29(5)12-18-11-27-15(3)10-28-18)23(30(22)24(21)32)26(34)37-25(33)17-6-8-19(9-7-17)31(35)36/h6-11,14,16,21-22H,12-13H2,1-5H3/t16-,21+,22+/m0/s1
• InChIKey: RIXQAVBMTHOEOB-KNXBSLHKSA-N
• XLogP: 2.90
• TPSA: 135.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59215750) is (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1cnc(CN(C)CC2=C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H](C(C)C)[C@H]3[C@H]2C)cn1.

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

The InChIKey is RIXQAVBMTHOEOB-KNXBSLHKSA-N. The full InChI is InChI=1S/C26H29N5O6/c1-14(2)21-22-16(4)20(13-29(5)12-18-11-27-15(3)10-28-18)23(30(22)24(21)32)26(34)37-25(33)17-6-8-19(9-7-17)31(35)36/h6-11,14,16,21-22H,12-13H2,1-5H3/t16-,21+,22+/m0/s1.

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

(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 507.55 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59215750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).