2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate

C45H53N3O11 — CID 59537179

About 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 59537179) has the molecular formula C45H53N3O11 and a molecular weight of 811.93 g/mol. Its IUPAC name is 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 59537179
• Molecular Formula: C45H53N3O11
• Molecular Weight: 811.93 g/mol
• Exact Mass: 811.37
• IUPAC Name: 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)N(CCCn2cccc(O)c2=O)CCCn2cccc(O)c2=O)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C45H53N3O11/c1-32(2)43(54)58-30-28-56-36-16-12-34(13-17-36)45(5,35-14-18-37(19-15-35)57-29-31-59-44(55)33(3)4)21-20-40(51)46(24-8-26-47-22-6-10-38(49)41(47)52)25-9-27-48-23-7-11-39(50)42(48)53/h6-7,10-19,22-23,49-50H,1,3,8-9,20-21,24-31H2,2,4-5H3
• InChIKey: FLXBSZJALBIXBN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 175.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.93
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate (CID 59537179) is 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)N(CCCn2cccc(O)c2=O)CCCn2cccc(O)c2=O)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is FLXBSZJALBIXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N3O11/c1-32(2)43(54)58-30-28-56-36-16-12-34(13-17-36)45(5,35-14-18-37(19-15-35)57-29-31-59-44(55)33(3)4)21-20-40(51)46(24-8-26-47-22-6-10-38(49)41(47)52)25-9-27-48-23-7-11-39(50)42(48)53/h6-7,10-19,22-23,49-50H,1,3,8-9,20-21,24-31H2,2,4-5H3.

What are the key properties of 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?

2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 811.93 g/mol, XLogP of 5.51, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[bis[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-oxopentan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59537179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).