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

C26H29N3O7 — CID 58844245

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

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844245) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58844245
• Molecular Formula: C26H29N3O7
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.20
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-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)c4ccc[nH]4)cc3)C[C@H]12
• InChI: InChI=1S/C26H29N3O7/c1-14(30)20-19-12-17(15-7-9-16(10-8-15)28-22(31)18-6-5-11-27-18)21(29(19)23(20)32)24(33)35-13-36-25(34)26(2,3)4/h5-11,14,19-20,27,30H,12-13H2,1-4H3,(H,28,31)/t14-,19-,20-/m1/s1
• InChIKey: DJEPKMSCGOVFMJ-JSNMRZPZSA-N
• XLogP: 2.68
• TPSA: 138.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844245) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-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]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-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)c4ccc[nH]4)cc3)C[C@H]12.

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

The InChIKey is DJEPKMSCGOVFMJ-JSNMRZPZSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-14(30)20-19-12-17(15-7-9-16(10-8-15)28-22(31)18-6-5-11-27-18)21(29(19)23(20)32)24(33)35-13-36-25(34)26(2,3)4/h5-11,14,19-20,27,30H,12-13H2,1-4H3,(H,28,31)/t14-,19-,20-/m1/s1.

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

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).