acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C29H41N3O6S — CID 59748521

About acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 59748521) has the molecular formula C29H41N3O6S and a molecular weight of 559.73 g/mol. Its IUPAC name is acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 59748521
• Molecular Formula: C29H41N3O6S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.27
• IUPAC Name: acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCCCCCCC/C=C/Oc1ccc(C(NC)C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)OC(C)=O)cc1
• InChI: InChI=1S/C29H41N3O6S/c1-6-7-8-9-10-11-12-13-18-37-21-16-14-20(15-17-21)22(30-5)25(34)31-23-26(35)32-24(28(36)38-19(2)33)29(3,4)39-27(23)32/h13-18,22-24,27,30H,6-12H2,1-5H3,(H,31,34)/b18-13+
• InChIKey: YUMFQIREUDJFRP-QGOAFFKASA-N
• XLogP: 4.23
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 59748521) is acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCCCCC/C=C/Oc1ccc(C(NC)C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)OC(C)=O)cc1.

What is the InChIKey of acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is YUMFQIREUDJFRP-QGOAFFKASA-N. The full InChI is InChI=1S/C29H41N3O6S/c1-6-7-8-9-10-11-12-13-18-37-21-16-14-20(15-17-21)22(30-5)25(34)31-23-26(35)32-24(28(36)38-19(2)33)29(3,4)39-27(23)32/h13-18,22-24,27,30H,6-12H2,1-5H3,(H,31,34)/b18-13+.

What are the key properties of acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 559.73 g/mol, XLogP of 4.23, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl 6-[[2-[4-[(E)-dec-1-enoxy]phenyl]-2-(methylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 59748521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).