2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(1-methylimidazole-2-carbonyl)amino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H32N4O7 — CID 58844428

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(1-methylimidazole-2-carbonyl)amino]methyl]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-methylimidazole-2-carbonyl)amino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844428) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(1-methylimidazole-2-carbonyl)amino]methyl]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-methylimidazole-2-carbonyl)amino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58844428
• Molecular Formula: C27H32N4O7
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(1-methylimidazole-2-carbonyl)amino]methyl]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(CNC(=O)c4nccn4C)cc3)C[C@H]12
• InChI: InChI=1S/C27H32N4O7/c1-15(32)20-19-12-18(21(31(19)24(20)34)25(35)37-14-38-26(36)27(2,3)4)17-8-6-16(7-9-17)13-29-23(33)22-28-10-11-30(22)5/h6-11,15,19-20,32H,12-14H2,1-5H3,(H,29,33)/t15-,19-,20-/m1/s1
• InChIKey: WGAQYORQJLXZNA-CDHQVMDDSA-N
• XLogP: 1.76
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
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-methylimidazole-2-carbonyl)amino]methyl]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-methylimidazole-2-carbonyl)amino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844428) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(1-methylimidazole-2-carbonyl)amino]methyl]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-methylimidazole-2-carbonyl)amino]methyl]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-methylimidazole-2-carbonyl)amino]methyl]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(CNC(=O)c4nccn4C)cc3)C[C@H]12.

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

The InChIKey is WGAQYORQJLXZNA-CDHQVMDDSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-15(32)20-19-12-18(21(31(19)24(20)34)25(35)37-14-38-26(36)27(2,3)4)17-8-6-16(7-9-17)13-29-23(33)22-28-10-11-30(22)5/h6-11,15,19-20,32H,12-14H2,1-5H3,(H,29,33)/t15-,19-,20-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(1-methylimidazole-2-carbonyl)amino]methyl]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-methylimidazole-2-carbonyl)amino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 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-methylimidazole-2-carbonyl)amino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).