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

C27H30N2O9S — CID 58844689

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

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(thiophen-2-ylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844689) has the molecular formula C27H30N2O9S and a molecular weight of 558.61 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(thiophen-2-ylcarbamoyloxy)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-[3-methoxy-4-(thiophen-2-ylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58844689
• Molecular Formula: C27H30N2O9S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.17
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(thiophen-2-ylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: COc1cc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)ccc1OC(=O)Nc1cccs1
• InChI: InChI=1S/C27H30N2O9S/c1-14(30)21-17-12-16(22(29(17)23(21)31)24(32)36-13-37-25(33)27(2,3)4)15-8-9-18(19(11-15)35-5)38-26(34)28-20-7-6-10-39-20/h6-11,14,17,21,30H,12-13H2,1-5H3,(H,28,34)/t14-,17-,21-/m1/s1
• InChIKey: MXIZIHHOCBUJJD-SOIKWTOOSA-N
• XLogP: 3.78
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-methoxy-4-(thiophen-2-ylcarbamoyloxy)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-[3-methoxy-4-(thiophen-2-ylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844689) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(thiophen-2-ylcarbamoyloxy)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-[3-methoxy-4-(thiophen-2-ylcarbamoyloxy)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-[3-methoxy-4-(thiophen-2-ylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1cc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)ccc1OC(=O)Nc1cccs1.

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

The InChIKey is MXIZIHHOCBUJJD-SOIKWTOOSA-N. The full InChI is InChI=1S/C27H30N2O9S/c1-14(30)21-17-12-16(22(29(17)23(21)31)24(32)36-13-37-25(33)27(2,3)4)15-8-9-18(19(11-15)35-5)38-26(34)28-20-7-6-10-39-20/h6-11,14,17,21,30H,12-13H2,1-5H3,(H,28,34)/t14-,17-,21-/m1/s1.

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

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(thiophen-2-ylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(thiophen-2-ylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).