2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate

C33H44N4O8S — CID 122683404

About 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate

2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 122683404) has the molecular formula C33H44N4O8S and a molecular weight of 656.80 g/mol. Its IUPAC name is 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
• PubChem CID: 122683404
• Molecular Formula: C33H44N4O8S
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.29
• IUPAC Name: 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)S(=O)(=O)c1ccc(Nc2c(C)c(C#N)c(O)n(CC(CC)CCCC)c2=O)cc1
• InChI: InChI=1S/C33H44N4O8S/c1-8-10-11-25(9-2)21-37-30(38)28(20-34)24(7)29(31(37)39)35-26-12-14-27(15-13-26)46(42,43)36(16-18-44-32(40)22(3)4)17-19-45-33(41)23(5)6/h12-15,25,35,38H,3,5,8-11,16-19,21H2,1-2,4,6-7H3
• InChIKey: VYAAQZWNUMJVPZ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 168.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.80
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate (CID 122683404) is 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)S(=O)(=O)c1ccc(Nc2c(C)c(C#N)c(O)n(CC(CC)CCCC)c2=O)cc1.

What is the InChIKey of 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?

The InChIKey is VYAAQZWNUMJVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O8S/c1-8-10-11-25(9-2)21-37-30(38)28(20-34)24(7)29(31(37)39)35-26-12-14-27(15-13-26)46(42,43)36(16-18-44-32(40)22(3)4)17-19-45-33(41)23(5)6/h12-15,25,35,38H,3,5,8-11,16-19,21H2,1-2,4,6-7H3.

What are the key properties of 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?

2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 656.80 g/mol, XLogP of 4.92, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]amino]phenyl]sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 122683404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).