4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate

C22H26N2O8S — CID 58877506

About 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate

4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate (PubChem CID 58877506) has the molecular formula C22H26N2O8S and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate
• PubChem CID: 58877506
• Molecular Formula: C22H26N2O8S
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.14
• IUPAC Name: 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate
• SMILES: COC(=O)CCC(=O)OCOC(=O)C1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C22H26N2O8S/c1-22(2)18(21(29)32-12-31-16(27)10-9-15(26)30-3)24-19(28)17(20(24)33-22)23-14(25)11-13-7-5-4-6-8-13/h4-8,17-18,20H,9-12H2,1-3H3,(H,23,25)/t17-,18?,20-/m1/s1
• InChIKey: LMDMFFGSBMBWOI-IMBCPYESSA-N
• XLogP: 0.77
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
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 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate?

The IUPAC name of 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate (CID 58877506) is 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate.

What is the SMILES notation for 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate?

The canonical SMILES for 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OCOC(=O)C1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C.

What is the InChIKey of 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate?

The InChIKey is LMDMFFGSBMBWOI-IMBCPYESSA-N. The full InChI is InChI=1S/C22H26N2O8S/c1-22(2)18(21(29)32-12-31-16(27)10-9-15(26)30-3)24-19(28)17(20(24)33-22)23-14(25)11-13-7-5-4-6-8-13/h4-8,17-18,20H,9-12H2,1-3H3,(H,23,25)/t17-,18?,20-/m1/s1.

What are the key properties of 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate?

4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate has a molecular weight of 478.52 g/mol, XLogP of 0.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate is sourced from PubChem (CID 58877506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).