2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C26H31N5O7 — CID 58844795

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844795) has the molecular formula C26H31N5O7 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58844795
• Molecular Formula: C26H31N5O7
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(NC(=O)Nc4cn(C)cn4)cc3)C[C@H]12
• InChI: InChI=1S/C26H31N5O7/c1-14(32)20-18-10-17(21(31(18)22(20)33)23(34)37-13-38-24(35)26(2,3)4)15-6-8-16(9-7-15)28-25(36)29-19-11-30(5)12-27-19/h6-9,11-12,14,18,20,32H,10,13H2,1-5H3,(H2,28,29,36)/t14-,18-,20-/m1/s1
• InChIKey: SYKSWQGKTBGGMC-LXGCGDOSSA-N
• XLogP: 2.48
• TPSA: 152.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844795) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(NC(=O)Nc4cn(C)cn4)cc3)C[C@H]12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SYKSWQGKTBGGMC-LXGCGDOSSA-N. The full InChI is InChI=1S/C26H31N5O7/c1-14(32)20-18-10-17(21(31(18)22(20)33)23(34)37-13-38-24(35)26(2,3)4)15-6-8-16(9-7-15)28-25(36)29-19-11-30(5)12-27-19/h6-9,11-12,14,18,20,32H,10,13H2,1-5H3,(H2,28,29,36)/t14-,18-,20-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).