[(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate

C28H32N4O6S — CID 155208028

About [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate

[(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate (PubChem CID 155208028) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate
• PubChem CID: 155208028
• Molecular Formula: C28H32N4O6S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• IUPAC Name: [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate
• SMILES: CC/C(=N\OC(=O)NC)C(=O)c1ccc(Sc2ccc(C(=O)/C(CC)=N/OC(=O)N3CCCCC3)cc2)cc1
• InChI: InChI=1S/C28H32N4O6S/c1-4-23(30-37-27(35)29-3)25(33)19-9-13-21(14-10-19)39-22-15-11-20(12-16-22)26(34)24(5-2)31-38-28(36)32-17-7-6-8-18-32/h9-16H,4-8,17-18H2,1-3H3,(H,29,35)/b30-23+,31-24+
• InChIKey: NLRYKTOCMXXZJU-OQXOEEKASA-N
• XLogP: 5.71
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate?

The IUPAC name of [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate (CID 155208028) is [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate.

What is the SMILES notation for [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate?

The canonical SMILES for [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate is CC/C(=N\OC(=O)NC)C(=O)c1ccc(Sc2ccc(C(=O)/C(CC)=N/OC(=O)N3CCCCC3)cc2)cc1.

What is the InChIKey of [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate?

The InChIKey is NLRYKTOCMXXZJU-OQXOEEKASA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-4-23(30-37-27(35)29-3)25(33)19-9-13-21(14-10-19)39-22-15-11-20(12-16-22)26(34)24(5-2)31-38-28(36)32-17-7-6-8-18-32/h9-16H,4-8,17-18H2,1-3H3,(H,29,35)/b30-23+,31-24+.

What are the key properties of [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate?

[(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate is sourced from PubChem (CID 155208028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).